Molecular Properties | |
SMILES: | CC(=O)Nc1ccc(NCCC#N)cc1 |
MW: | 203.11 |
Fraction sp3: | 0.27 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 64.92 |
cLogP: | 1.97 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-5042625455 |
MolPort: | MolPort-002-130-095 |
Aliphatic long chain
MAR-TRE-a3327163-57
0.411
GAB-REV-70cc3ca5-21
0.339
JOH-UNI-c7afdb96-14
0.311
JOH-UNI-c7afdb96-1
0.310
AAR-UNI-c25c2f1e-56
0.306
JOH-UNI-c7afdb96-11
0.295
JOH-UNI-c7afdb96-12
0.295
MAR-TRE-f5c2d31c-10
0.292
MAR-TRE-a3327163-68
0.292
AAR-POS-0daf6b7e-33
0.291
LON-WEI-1908424e-12
0.288
JOH-UNI-c7afdb96-16
0.288
JOH-UNI-c7afdb96-17
0.288
MAR-TRE-14ce9fd6-59
0.288
MAR-TRE-a3327163-54
0.288
MAR-TRE-14ce9fd6-78
0.288
MAT-POS-b5746674-55
0.283
GAB-REV-4a4e2ff3-14
0.276
MAR-TRE-a3327163-40
0.274
JOH-SUS-bab12148-1
0.273
NIM-UNI-43fe0159-7
0.273
IND-SYN-2c708b29-4
0.273
MAR-TRE-1c920f6f-98
0.271
MAR-TRE-14ce9fd6-68
0.271
MAR-TRE-6c5ef77a-25
0.271
MAR-TRE-a3327163-48
0.271
MAT-POS-b5746674-56
0.270
AAR-UNI-c25c2f1e-90
0.268
MAR-TRE-f5c2d31c-100
0.261
MAR-TRE-fd17a9b8-74
0.260
MAR-TRE-14ce9fd6-61
0.254
MAR-TRE-74c6519b-100
0.250
MAR-TRE-0fda4e82-74
0.250
MAR-TRE-1c920f6f-90
0.250
MAR-TRE-a3327163-43
0.250
MAT-POS-3d050446-1
0.247
WIL-NOV-649f4ed0-4
0.246
ANT-DIA-b7f58f21-4
0.245
MAR-TRE-a3327163-53
0.243
MAR-TRE-a3327163-42
0.243
MAR-TRE-67513f76-74
0.242
MAR-TRE-6a44bbf2-85
0.242
MAR-TRE-14ce9fd6-94
0.241
MAR-TRE-0fda4e82-31
0.241
MAR-TRE-a9136c7b-89
0.240
JOH-UNI-c7afdb96-2
0.239
KEN-ILL-f8fa3277-3
0.238
MAR-TRE-a9136c7b-64
0.237
TRY-UNI-9f475305-10
0.237
MAR-TRE-1c920f6f-72
0.236
MAR-TRE-1c920f6f-80
0.236
MAR-TRE-0fda4e82-50
0.236
AAR-UNI-c25c2f1e-97
0.236
JOH-UNI-c7afdb96-13
0.235
SAD-SAT-6b5a89f0-8
0.235
MAR-TRE-f5c2d31c-3
0.234
MAR-TRE-a3327163-82
0.234
MAR-TRE-a3327163-32
0.233
JOH-UNI-c7afdb96-3
0.231
TAM-UNI-d1c3dd9f-16
0.230
MAR-TRE-6c5ef77a-66
0.230
ASH-SAT-43770c7d-9
0.230
MAR-TRE-67513f76-23
0.229
MAR-TRE-0fda4e82-81
0.229
MAR-TRE-0fda4e82-14
0.229
MAK-UNK-72659d64-3
0.228
MAR-TRE-6c5ef77a-92
0.228
MAK-UNK-c8c8f7e2-39
0.227
MAK-UNK-7a704a63-16
0.227
MAR-TRE-67513f76-21
0.227
GAB-REV-70cc3ca5-3
0.227
DAN-PUR-19f24f0c-1
0.226
SAD-SAT-6b5a89f0-10
0.226
MAR-TRE-3e4e6814-85
0.226
MAR-TRE-6a44bbf2-90
0.226
MAR-TRE-7f7bb9f0-86
0.225
PET-SGC-0f1d26ed-2
0.225
MAR-TRE-0fda4e82-56
0.225
MAR-TRE-6c5ef77a-86
0.225
MAR-TRE-0fda4e82-93
0.225
MAR-TRE-1c920f6f-30
0.225
MAR-TRE-14ce9fd6-74
0.224
ISA-SCH-8e98219b-2
0.224
MAR-TRE-6c5ef77a-61
0.224
MAR-TRE-67513f76-16
0.224
TAM-UNI-d1c3dd9f-18
0.224
MAR-TRE-6c5ef77a-74
0.224
MAR-TRE-9c797165-67
0.222
MAR-LAB-efb042c5-2
0.222
JAG-UCB-1d922829-5
0.222
DOU-UNK-b5326f8f-2
0.221
MAR-TRE-1c920f6f-100
0.221
MAR-TRE-6c5ef77a-67
0.221
MAR-TRE-9c797165-70
0.221
JOH-UNI-c7afdb96-8
0.221
MAR-TRE-f5c2d31c-80
0.219
MAR-TRE-799db12b-20
0.219
MAR-TRE-1c920f6f-97
0.219
MAR-TRE-6a44bbf2-93
0.219
MAR-TRE-b77b7921-92
0.218