Molecule Details
| Molecular Properties | |
| SMILES: | CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12 |
| MW: | 409.13 |
| Fraction sp3: | 0.24 |
| HBA: | 6 |
| HBD: | 1 |
| Rotatable Bonds: | 5 |
| TPSA: | 114.77 |
| cLogP: | 2.74 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
| Source | |
| Enamine Extended REAL: | s_22____4247028____4639480 |
| MolPort: | MolPort-047-552-634 |
| Order Status | |
| Ordered: | 2020-05-17 |
| Synthesis Location: | enamine |
| Shipped: | 2020-06-24 |
nitro group
Oxygen-nitrogen single bond
aromatic NO2
Dye 16 (1)
AAR-POS-d2a4d1df-1
MAT-POS-590ac91e-51
0.719
MAT-POS-590ac91e-55
0.615
MAT-POS-590ac91e-33
0.541
MAT-POS-590ac91e-50
0.520
MAT-POS-590ac91e-34
0.476
MAT-POS-590ac91e-30
0.448
MAT-POS-54c4bf04-1
0.431
MAT-POS-590ac91e-31
0.398
MAR-TRE-6a44bbf2-80
0.366
MAR-TRE-6a44bbf2-91
0.330
TAT-ENA-80bfd3e5-32
0.308
MAT-POS-fa06b69f-4
0.308
MAT-POS-590ac91e-43
0.296
KRI-MAR-d2e3ef86-14
0.292
JAN-GHE-82a280f8-2
0.280
MAT-POS-590ac91e-42
0.274
MAR-TRE-a3327163-81
0.270
JAN-GHE-82a280f8-3
0.269
BEN-DND-7e92b6ca-2
0.263
MAT-POS-590ac91e-48
0.260
MAT-UCB-70f7c0f7-4
0.259
MAT-POS-590ac91e-54
0.254
MAT-POS-916a2c5a-2
0.252
MAT-POS-590ac91e-39
0.250
MAR-UCB-f313ec4d-4
0.250
ERI-UCB-a0b0dbcb-10
0.250
ADA-UCB-b1b30a00-2
0.248
MAT-UCB-70f7c0f7-3
0.248
BEN-DND-7e92b6ca-3
0.248
ALP-POS-fc6c627f-3
0.246
MAT-POS-590ac91e-35
0.246
ADA-UCB-b1b30a00-1
0.246
MAT-POS-590ac91e-53
0.244
MAT-POS-590ac91e-37
0.244
ERI-UCB-a0b0dbcb-9
0.241
ALP-POS-ddb41b15-4
0.240
ERI-UCB-a0b0dbcb-7
0.240
ERI-UCB-a0b0dbcb-6
0.240
MAT-POS-590ac91e-41
0.240
ERI-UCB-ce40166b-13
0.238
EDJ-MED-edeb0d3a-1
0.238
BEN-DND-b89db3f2-5
0.238
MAT-POS-590ac91e-47
0.237
BEN-DND-7e92b6ca-4
0.236
ERI-UCB-ce40166b-14
0.236
ALP-POS-ddb41b15-3
0.236
BEN-DND-7e92b6ca-5
0.234
MAT-POS-590ac91e-32
0.233
ERI-UCB-a0b0dbcb-5
0.232
DAR-DIA-8e329c92-4
0.231
ERI-UCB-a0b0dbcb-8
0.231
MAT-UCB-70f7c0f7-2
0.231
ERI-UCB-ce40166b-21
0.230
MAT-UCB-70f7c0f7-1
0.230
ALP-POS-3fc1724e-1
0.230
ERI-UCB-ce40166b-18
0.229
NAU-LAT-a5c7d7cb-7
0.229
MAT-POS-590ac91e-49
0.228
ERI-UCB-a0b0dbcb-11
0.228
DAR-DIA-8e329c92-8
0.227
DAR-DIA-8e329c92-10
0.227
MAT-POS-590ac91e-58
0.227
ALP-UNI-ed5cdfd2-7
0.226
ALP-POS-bea7b391-1
0.226
ERI-UCB-ce40166b-17
0.225
ALP-POS-3fc1724e-2
0.225
DAR-DIA-8e329c92-9
0.224
MAT-POS-590ac91e-66
0.223
EDJ-MED-6af13d92-1
0.223
NAU-LAT-56d5284e-6
0.223
MAT-POS-590ac91e-62
0.222
ALP-POS-19e898d3-2
0.221
MAT-POS-590ac91e-70
0.221
DAR-DIA-8e329c92-12
0.220
BEN-DND-7e92b6ca-11
0.220
BEN-DND-7e92b6ca-13
0.220
KRI-MAR-d2e3ef86-13
0.220
MAT-POS-54c4bf04-4
0.220
ALP-POS-05819dc4-1
0.220
MAT-POS-590ac91e-38
0.220
KRI-MAR-d2e3ef86-7
0.218
KRI-MAR-d2e3ef86-15
0.218
EDJ-MED-6af13d92-3
0.218
BEN-DND-7e92b6ca-6
0.218
ALP-POS-19e898d3-1
0.218
MAT-POS-590ac91e-59
0.218
ERI-UCB-d6de1f3c-8
0.218
ERI-UCB-ce40166b-16
0.217
ERI-UCB-a0b0dbcb-3
0.217
BEN-DND-7e92b6ca-12
0.217
MAR-UCB-f313ec4d-5
0.217
ERI-UCB-a0b0dbcb-4
0.215
ALP-UNI-ed5cdfd2-3
0.215
MAT-POS-590ac91e-56
0.215
DAR-DIA-8e329c92-13
0.215
DAR-DIA-8e329c92-5
0.214
DAR-DIA-53551c05-21
0.214
MAR-TRE-92684b97-53
0.214
DAR-DIA-8e329c92-6
0.213
ERI-UCB-a0b0dbcb-14
0.213