Molecular Properties | |
SMILES: | CC(CC(=O)OCc1ccccc1)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1 |
MW: | 403.16 |
Fraction sp3: | 0.18 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 123.03 |
cLogP: | 2.58 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Order Status | |
Shipped: | 2021-05-12 |
Carboxylic acid esters
aniline
aliphatic ester, not lactones
Ester
Long aliphatic chain
UNK-CYC-68f84b31-52
0.644
UNK-CYC-68f84b31-26
0.614
UNK-CYC-68f84b31-3
0.567
UNK-CYC-68f84b31-79
0.559
UNK-CYC-68f84b31-15
0.549
UNK-CYC-68f84b31-14
0.526
UNK-CYC-68f84b31-55
0.518
UNK-CYC-68f84b31-59
0.515
UNK-CYC-68f84b31-48
0.510
UNK-CYC-68f84b31-54
0.495
UNK-CYC-68f84b31-29
0.490
UNK-CYC-68f84b31-10
0.486
UNK-CYC-68f84b31-8
0.480
UNK-CYC-68f84b31-61
0.480
UNK-CYC-68f84b31-58
0.479
UNK-CYC-68f84b31-39
0.479
UNK-CYC-68f84b31-9
0.476
UNK-CYC-68f84b31-44
0.465
UNK-CYC-68f84b31-12
0.455
UNK-CYC-68f84b31-71
0.452
UNK-CYC-68f84b31-47
0.440
UNK-CYC-68f84b31-30
0.434
UNK-CYC-68f84b31-81
0.430
UNK-CYC-68f84b31-11
0.394
UNK-CYC-68f84b31-28
0.388
UNK-CYC-68f84b31-70
0.370
UNK-CYC-68f84b31-41
0.367
UNK-CYC-68f84b31-83
0.358
UNK-CYC-68f84b31-27
0.356
UNK-CYC-68f84b31-34
0.340
UNK-CYC-68f84b31-75
0.325
UNK-CYC-68f84b31-68
0.325
UNK-CYC-68f84b31-60
0.324
MAR-TRE-1c920f6f-96
0.324
MAR-TRE-1c920f6f-81
0.324
UNK-CYC-68f84b31-80
0.319
UNK-CYC-68f84b31-62
0.316
UNK-CYC-68f84b31-65
0.315
UNK-CYC-68f84b31-24
0.309
MAR-TRE-a3327163-76
0.308
UNK-CYC-68f84b31-90
0.294
UNK-CYC-68f84b31-53
0.288
MAR-TRE-8a25d817-83
0.280
UNK-CYC-68f84b31-78
0.279
BAR-COM-4e090d3a-14
0.277
UNK-CYC-68f84b31-45
0.274
UNK-CYC-68f84b31-64
0.272
UNK-CYC-68f84b31-36
0.272
UNK-CYC-68f84b31-74
0.271
UNK-CYC-68f84b31-17
0.264
UNK-CYC-68f84b31-31
0.263
AAR-UNI-c25c2f1e-103
0.263
UNK-CYC-68f84b31-73
0.262
MAT-POS-b5746674-123
0.257
UNK-CYC-68f84b31-46
0.254
BEN-DND-1e24cf73-3
0.250
MAR-TRE-92684b97-66
0.250
MAR-TRE-04c86cea-14
0.250
UNK-CYC-68f84b31-51
0.248
MAR-TRE-799db12b-75
0.248
MAR-TRE-799db12b-63
0.248
ALP-POS-88a7a97e-44
0.244
MAR-TRE-0fda4e82-1
0.243
MAT-POS-bfefc3ea-2
0.243
MAR-TRE-e86a56b5-94
0.243
BEN-DND-09b88bf4-7
0.241
MAT-POS-b5746674-124
0.241
BEN-DND-1e24cf73-1
0.241
UNK-CYC-68f84b31-4
0.239
AAR-UNI-c25c2f1e-25
0.239
MAK-UNK-be3f299e-2
0.239
MAK-UNK-9955b1f3-12
0.238
MAK-UNK-f983951f-5
0.237
VAL-UNK-82caa8e7-1
0.235
MAT-POS-bfefc3ea-3
0.235
BAR-COM-4e090d3a-2
0.234
BAR-COM-4e090d3a-19
0.234
FAR-UNI-a04c1544-1
0.234
ALP-POS-95b75b4d-9
0.234
DAR-DIA-bd041b9b-29
0.233
MAR-TRE-e86a56b5-55
0.233
MAT-POS-b5746674-62
0.232
UNK-CYC-68f84b31-49
0.232
MAR-TRE-74c6519b-52
0.231
FAR-UNI-124f5ee8-1
0.230
VAL-ASS-c8151e3f-1
0.230
MAR-TRE-9d18ae8c-80
0.229
MAR-TRE-9d18ae8c-24
0.228
MAR-TRE-87acfbcc-18
0.226
AAR-UNI-c25c2f1e-74
0.226
ARI-TAT-5792557e-18
0.226
MAT-POS-b5746674-118
0.225
DRA-CSI-47e38074-4
0.225
MAR-TRE-0fda4e82-84
0.225
MAK-UNK-6ca90168-23
0.224
ARI-TAT-5792557e-28
0.224
MAR-TRE-4f781e27-47
0.223
GAB-REV-df64cf17-1
0.223
MAR-TRE-799db12b-90
0.223
MAR-TRE-4f781e27-48
0.223