Molecular Properties | |
SMILES: | NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1 |
MW: | 312.8 |
Fraction sp3: | 0.22 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 55.98 |
cLogP: | 3.4929 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
isolated alkene
AAR-POS-d2a4d1df-14
DAR-DIA-43a5904b-3
0.736
DAR-DIA-43a5904b-2
0.726
DAR-DIA-43a5904b-13
0.718
DAR-DIA-43a5904b-4
0.697
DAR-DIA-43a5904b-7
0.690
DAR-DIA-43a5904b-12
0.675
DAR-DIA-43a5904b-14
0.663
DAR-DIA-43a5904b-11
0.649
DAR-DIA-43a5904b-9
0.632
DAR-DIA-43a5904b-8
0.623
DAR-DIA-43a5904b-17
0.604
DAR-DIA-43a5904b-15
0.604
DAR-DIA-43a5904b-16
0.598
DAR-DIA-43a5904b-10
0.547
DAR-DIA-43a5904b-6
0.543
DAR-DIA-43a5904b-5
0.543
DAV-CRI-1c77f7a9-4
0.340
DUN-NEW-d8381160-1
0.337
ERI-UCB-ce40166b-24
0.337
EDG-MED-0da5ad92-2
0.325
NIM-UNI-b87c0f72-2
0.320
NIM-UNI-b87c0f72-1
0.320
ADA-UNI-f8e79267-11
0.309
MIC-UNK-5ce21166-1
0.305
PET-UNK-4dc48bbe-7
0.300
DAR-DIA-bd041b9b-20
0.298
RAL-MED-2de63afb-1
0.298
PET-UNK-7a31b064-5
0.295
PET-UNK-4dc48bbe-1
0.290
DAN-LON-a5fc619e-1
0.289
ANN-UNI-98d2bf15-3
0.289
JOH-UNI-abfda500-5
0.289
PET-UNK-7a31b064-6
0.289
JAN-GHE-83b26c96-16
0.286
ERI-UCB-ce40166b-22
0.286
DAR-DIA-bd041b9b-19
0.286
JAN-GHE-83b26c96-18
0.284
BEN-DND-61647d40-18
0.284
PET-UNK-e8c7a26f-2
0.283
DAR-DIA-23aa0b97-16
0.282
JOR-UNI-2fc98d0b-8
0.281
JOR-UNI-2fc98d0b-2
0.281
ADA-UNI-f8e79267-12
0.281
BEN-DND-61647d40-17
0.281
DAR-DIA-23aa0b97-4
0.281
ADA-UNI-f8e79267-8
0.280
ALP-POS-95b75b4d-7
0.280
JAN-GHE-f4ca5a00-17
0.280
ALP-POS-8b8a49e1-8
0.278
MAR-TRE-b77b7921-33
0.277
ALP-POS-95b75b4d-5
0.277
MAT-POS-bb423b95-4
0.277
DAR-DIA-bd041b9b-29
0.276
DAR-DIA-bd041b9b-17
0.276
ADA-UNI-f8e79267-10
0.276
WAR-XCH-eb7b662f-7
0.274
DRR-IMP-38dce17f-4
0.274
DAR-DIA-23aa0b97-14
0.274
JOR-UNI-2fc98d0b-7
0.274
JAN-GHE-83b26c96-19
0.274
VLA-UCB-1dbca3b4-4
0.274
PET-UNK-7f7e354d-7
0.274
SAM-UNK-2684b532-13
0.273
ALP-POS-95b75b4d-8
0.273
BEN-DND-61647d40-20
0.273
ANT-OPE-6e66bf84-1
0.273
JOR-UNI-2fc98d0b-3
0.272
JOR-UNI-2fc98d0b-1
0.272
MAK-UNK-6ca90168-23
0.272
CHR-SOS-7098f804-12
0.271
MAR-TRE-4b834d9a-26
0.269
EDG-MED-0da5ad92-5
0.269
ERI-UCB-ce40166b-23
0.267
ANT-OPE-6e66bf84-2
0.267
JOR-UNI-2fc98d0b-14
0.267
MAK-UNK-ec98eaf6-26
0.267
NIM-UNI-13494739-5
0.265
JOR-UNI-2fc98d0b-16
0.265
JAN-GHE-5a013bed-8
0.264
UNK-UNK-2ede4078-35
0.264
BEN-DND-61647d40-19
0.264
JOR-UNI-2fc98d0b-12
0.262
MAK-UNK-a7b37c5e-4
0.262
ALP-POS-8b8a49e1-5
0.261
ALP-POS-90e38439-3
0.261
MIC-UNK-42806bd5-2
0.261
SAM-UNK-2684b532-7
0.261
JOH-UNI-abfda500-4
0.261
EDJ-MED-a364e151-3
0.260
MAK-UNK-f203cb68-2
0.260
JOR-UNI-2fc98d0b-5
0.260
JOR-UNI-2fc98d0b-4
0.260
CHA-MCP-85291e1d-5
0.258
RAL-MED-2de63afb-3
0.258
EDJ-MED-49816e9b-4
0.258
PET-UNK-bbe8d7ff-1
0.258
SAD-SAT-c989feaa-5
0.258
JOH-UNI-a38a7bdd-7
0.257
RYA-UNI-f4a878f6-1
0.257
ADA-UCB-6c2cb422-9
0.257