Molecular Properties | |
SMILES: | COCCCNc1oc(-c2ccc(OC)cc2)nc1C#N |
MW: | 287.13 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 80.31 |
cLogP: | 2.67 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4997280305 |
MolPort: | MolPort-000-181-713 |
Aliphatic long chain
Unbranched chain
MAR-TRE-a3327163-100
0.797
MAR-TRE-a3327163-93
0.758
MAR-TRE-a3327163-97
0.632
MAR-TRE-0fda4e82-86
0.614
MAR-TRE-0fda4e82-87
0.563
MAR-TRE-a3327163-84
0.542
MAR-TRE-a3327163-74
0.534
MAR-TRE-1c920f6f-87
0.480
MAR-TRE-a3327163-89
0.474
MAR-TRE-1c920f6f-84
0.434
MAR-TRE-a3327163-87
0.416
MAR-TRE-a3327163-58
0.410
MAR-TRE-a3327163-83
0.361
MAR-TRE-a3327163-70
0.360
MAR-TRE-6c5ef77a-75
0.352
MAR-TRE-6c5ef77a-36
0.345
MAR-TRE-a3327163-26
0.345
MAR-TRE-14ce9fd6-9
0.341
MAR-TRE-0fda4e82-98
0.326
MAR-TRE-14ce9fd6-28
0.318
MAR-TRE-0fda4e82-44
0.315
DRA-CSI-3ab97369-12
0.291
MAR-TRE-0fda4e82-74
0.290
MAR-TRE-a3327163-78
0.287
DRA-CSI-3ab97369-10
0.286
DRA-CSI-7ec17797-14
0.284
DRA-CSI-3ab97369-8
0.283
DRA-CSI-3ab97369-11
0.280
MAR-TRE-a3327163-98
0.280
DRA-CSI-3ab97369-9
0.277
MAR-TRE-1c920f6f-78
0.275
MAR-TRE-a3327163-40
0.273
MAR-TRE-6c5ef77a-70
0.272
DRA-CSI-3ab97369-2
0.267
MAR-TRE-a3327163-63
0.263
MAR-TRE-1c920f6f-59
0.257
MAR-TRE-0fda4e82-41
0.254
MAR-TRE-6c5ef77a-25
0.253
MAR-TRE-a3327163-82
0.253
DRA-CSI-0a78d9ba-3
0.252
DRA-CSI-7ec17797-12
0.250
DRA-CSI-7ec17797-13
0.250
DRA-CSI-0a78d9ba-1
0.250
DRA-CSI-3ab97369-3
0.250
MAR-TRE-6c5ef77a-65
0.250
DRA-CSI-3ab97369-1
0.248
DRA-CSI-0a78d9ba-2
0.248
DRA-CSI-7ec17797-19
0.248
MAR-TRE-6c5ef77a-53
0.247
DRA-CSI-0a78d9ba-14
0.242
MAR-TRE-6c5ef77a-16
0.242
MAR-TRE-6c5ef77a-67
0.242
MAR-TRE-a3327163-88
0.242
MAR-TRE-1c920f6f-97
0.241
DRA-CSI-7ec17797-2
0.241
DRA-CSI-0a78d9ba-4
0.241
MAR-TRE-14ce9fd6-77
0.241
DRA-CSI-7ec17797-1
0.241
MAR-TRE-66ac689e-18
0.235
MAR-TRE-a3327163-71
0.235
MAT-POS-162a9720-11
0.233
MAR-TRE-6a44bbf2-77
0.232
MAR-TRE-a3327163-47
0.231
MAR-TRE-a9136c7b-98
0.227
PET-SGC-cb62ec31-1
0.226
MAR-TRE-e86a56b5-74
0.226
MAR-TRE-1c920f6f-94
0.225
MAR-TRE-a78003aa-5
0.225
MAR-TRE-799db12b-41
0.224
MAR-TRE-6c5ef77a-80
0.223
NIM-UNI-13494739-11
0.223
PEI-IMP-668afc53-1
0.223
MAR-TRE-a78003aa-9
0.222
MAK-UNK-72659d64-18
0.221
MAK-UNK-72659d64-11
0.220
JOH-MSK-ec639444-3
0.217
MAR-TRE-799db12b-46
0.216
AAR-RCN-9c8a34f0-1
0.215
MAK-UNK-ed378e62-6
0.215
MAR-TRE-8190bb11-67
0.215
MAR-TRE-6c5ef77a-3
0.215
MAR-TRE-6c5ef77a-98
0.214
MAK-UNK-ed378e62-5
0.214
KEI-TRE-d5e2018a-67
0.214
MAR-TRE-fd17a9b8-31
0.214
MAT-POS-ea426761-79
0.214
MAR-TRE-fd17a9b8-57
0.213
MAR-TRE-0fda4e82-59
0.212
MAR-TRE-66ac689e-57
0.212
RAL-THA-2d450e86-4
0.211
ANT-OPE-7824651a-1
0.211
GAB-REV-70cc3ca5-15
0.211
MAR-TRE-a78003aa-45
0.209
MAR-TRE-a78003aa-7
0.209
PEI-IMP-668afc53-2
0.208
MAR-TRE-fd17a9b8-97
0.208
MAR-TRE-fd17a9b8-73
0.207
MAR-TRE-f5c2d31c-76
0.207
EDJ-MED-c8e7a002-1
0.206
WIL-UNI-5578df48-39
0.206