Molecular Properties | |
SMILES: | O=C1Nc2cnccc2C/C=C\CO[C@]12CCOc1ccc(Cl)cc12 |
MW: | 356.09 |
Fraction sp3: | 0.26 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 0 |
TPSA: | 60.45 |
cLogP: | 3.48 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
isolated alkene
PET-UNK-29afea89-2
JOH-UNI-df8adf26-1
0.529
JOH-UNI-df8adf26-5
0.490
JOH-UNI-df8adf26-2
0.485
JOH-UNI-df8adf26-3
0.476
EDG-MED-21720aac-2
0.337
MAT-POS-90505e2b-1
0.330
MAT-POS-ec6d90b7-1
0.330
MAT-POS-ec6d90b7-2
0.330
EDG-MED-a20b5824-2
0.330
EDG-MED-21720aac-11
0.320
EDG-MED-21720aac-3
0.319
EDG-MED-21720aac-1
0.319
EDG-MED-21720aac-5
0.316
ALP-POS-5de921e7-2
0.314
EDG-MED-21720aac-12
0.313
MAR-UCB-fd2e172f-29
0.313
EDG-MED-21720aac-8
0.312
VLA-UCB-34f3ed0c-12
0.308
ALP-POS-e6e0c683-2
0.307
EDG-MED-21720aac-6
0.306
EDG-MED-21720aac-9
0.306
EDJ-MED-ee742daa-1
0.304
EDG-MED-21720aac-4
0.303
ALP-POS-5de921e7-4
0.303
BEN-BAS-c2bc0d80-3
0.302
EDG-MED-21720aac-7
0.300
EDG-MED-21720aac-10
0.300
ALP-POS-93b3621f-2
0.297
ALP-POS-e0fe77e5-9
0.296
DAR-DIA-0f7b7cd9-9
0.296
EDG-MED-971238d3-1
0.295
MAT-POS-9db1e783-1
0.295
ALP-POS-e6e0c683-1
0.293
PET-UNK-f4e47ebd-17
0.293
MAT-POS-a5ef2d74-3
0.293
EDJ-MED-611d11e7-10
0.293
EDG-MED-10fcb19e-4
0.292
ALP-POS-5de921e7-3
0.288
MAR-UCB-fd2e172f-35
0.288
VLA-UCB-29506327-1
0.287
VLA-UNK-cf7facf1-1
0.287
MAR-UCB-fd2e172f-37
0.287
MAR-UCB-fd2e172f-41
0.287
PET-UNK-b38839dc-18
0.287
VLA-UCB-34f3ed0c-11
0.287
ALP-POS-e0fe77e5-8
0.286
MAR-UCB-fd2e172f-26
0.286
VLA-UNK-f702bf1c-3
0.285
BRU-THA-73c97d88-1
0.284
MAR-UCB-fd2e172f-22
0.284
EDG-MED-90036822-71
0.284
DAR-DIA-6a508060-10
0.283
MAT-POS-8e4737f4-1
0.283
EDJ-MED-e4b030d8-13
0.283
BEN-DND-a7517465-4
0.283
DAR-DIA-0f7b7cd9-8
0.282
MAT-POS-94643566-1
0.282
VLA-UCB-05e51b3f-5
0.282
NIR-THE-1e03c142-1
0.282
MAR-UCB-fd2e172f-33
0.282
DAR-DIA-5a24bef0-3
0.282
VLA-UCB-50c39ae8-2
0.282
BEN-BAS-c2bc0d80-6
0.282
MAR-UCB-fd2e172f-2
0.282
EDG-MED-10fcb19e-5
0.280
JOH-UNI-6e27fddc-5
0.280
JOH-UNI-6e27fddc-7
0.280
MAR-UCB-fd2e172f-31
0.280
MAR-UCB-fd2e172f-39
0.280
JOH-UNI-6e27fddc-1
0.280
MAR-UCB-fd2e172f-36
0.280
EDJ-MED-a6bab6fb-1
0.280
EDG-MED-90036822-49
0.279
MAR-UCB-fd2e172f-30
0.279
ALP-POS-93b3621f-4
0.279
EDG-MED-971238d3-4
0.278
MAT-POS-3b97339c-2
0.278
VLA-UCB-53bdeed6-5
0.278
MAT-POS-2905de8c-1
0.278
EDG-MED-971238d3-11
0.278
DAR-DIA-e7614d05-1
0.277
DAR-DIA-e7614d05-2
0.277
ALP-POS-93b3621f-1
0.277
DAR-DIA-e7614d05-3
0.277
MAT-POS-45b13633-4
0.277
PET-UNK-bcc8fd08-1
0.277
RAL-THA-58fba2bc-3
0.277
EDG-MED-971238d3-9
0.277
EDG-MED-971238d3-3
0.277
JAG-UCB-706446eb-3
0.277
RAL-THA-58fba2bc-1
0.277
EDG-MED-971238d3-10
0.277
ADA-UCB-b1b30a00-4
0.277
ALP-POS-5de921e7-6
0.277
EDG-MED-90036822-34
0.276
EDG-MED-90036822-86
0.276
EDJ-MED-159244ea-3
0.276
PET-UNK-0df12184-2
0.276
MAT-POS-983b399a-3
0.276
EDG-MED-90036822-2
0.275