Molecular Properties | |
SMILES: | O=C(Cl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1 |
MW: | 395.286 |
Fraction sp3: | 0.32 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 64.01 |
cLogP: | 4.0114 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
carbonyl_halide
para_hydroquinone
acid halide
hydroquinone
Acyl halides and analogues
Filter52_NC_haloamine
Filter2_acyl_phosphyl_sulfonyl_halide
acyl halide
N-C-Hal or cyano methyl
acid halide
dihydroxybenzene
AVI-UNI-70b60925-1
0.789
AVI-UNI-c9bf710f-2
0.620
AVI-UNI-70b60925-2
0.489
MED-COV-4280ac29-2
0.433
JOH-UNI-0e1753c1-2
0.423
AAR-POS-d2a4d1df-35
0.423
MED-COV-4280ac29-15
0.423
HYO-UNK-49a60884-1
0.423
JOH-UNI-0e1753c1-3
0.423
MED-COV-4280ac29-13
0.417
JOH-UNI-23d9e1b1-1
0.412
MAK-UNK-6ca90168-13
0.412
DAN-LON-a5fc619e-10
0.404
DAN-LON-a5fc619e-4
0.398
JOH-UNI-0e1753c1-1
0.393
SAD-SAT-7d5528d9-21
0.388
DAN-LON-a5fc619e-5
0.380
SAD-SAT-7d5528d9-35
0.378
DAN-LON-a5fc619e-7
0.372
ASH-SAT-43770c7d-3
0.372
SAD-SAT-7d5528d9-6
0.371
AAR-POS-0daf6b7e-29
0.364
JOH-IMS-1436231f-6
0.364
DAN-LON-a5fc619e-1
0.364
SEA-TRI-9e600f3c-1
0.351
ERI-UCB-a0b0dbcb-12
0.350
SAD-SAT-7d5528d9-24
0.348
SAD-SAT-7d5528d9-11
0.347
SAD-SAT-c989feaa-3
0.344
SEA-TRI-146a67b6-1
0.337
SAD-SAT-c989feaa-5
0.326
DAN-LON-a5fc619e-8
0.326
DAN-LON-a5fc619e-3
0.323
SAD-SAT-c989feaa-7
0.323
SAD-SAT-c989feaa-6
0.323
JOH-UNI-0e1753c1-5
0.323
DAN-LON-a5fc619e-6
0.320
DAN-LON-a5fc619e-9
0.320
JOH-UNI-0e1753c1-4
0.320
MAK-UNK-ec98eaf6-44
0.319
DAN-LON-a5fc619e-2
0.319
MAK-UNK-10799360-33
0.314
SAD-SAT-7d5528d9-7
0.314
MAK-UNK-ec98eaf6-45
0.303
NEH-REV-107bcf72-4
0.301
SAD-SAT-7d5528d9-49
0.300
MAT-POS-ee51dedd-1
0.300
MIC-UNK-13557a72-1
0.300
SAD-SAT-7d5528d9-13
0.294
SAD-SAT-7d5528d9-36
0.291
AAR-POS-d2a4d1df-24
0.287
ALP-POS-91609ae9-1
0.287
MAK-UNK-ec98eaf6-46
0.287
MAT-POS-7174c657-2
0.286
MAT-POS-7174c657-3
0.286
PAT-UNK-b2d83456-1
0.284
DRR-IMP-38dce17f-2
0.284
NEH-REV-107bcf72-5
0.284
DAR-DIA-0f7b7cd9-2
0.283
SAD-SAT-7d5528d9-15
0.283
MAK-UNK-cd94b63c-1
0.280
MAK-UNK-176ca439-3
0.280
SAD-SAT-7d5528d9-18
0.280
JOH-IMS-1436231f-2
0.280
SAD-SAT-b55127ae-1
0.278
TAM-UNI-d1c3dd9f-12
0.277
MAK-UNK-10dfa458-45
0.275
JOK-SYG-18591e8f-1
0.275
NAM-UNK-f7c77a48-4
0.275
SAD-SAT-581007d4-7
0.273
NAM-UNK-f7c77a48-3
0.273
MED-COV-4280ac29-6
0.273
MAT-POS-2db6411e-2
0.273
PET-UNK-8df914d1-5
0.271
KIM-UNI-2ee5d8f9-1
0.271
PAU-WEI-b9b69149-1
0.270
JAN-GHE-f4ca5a00-14
0.268
MAK-UNK-af83ef51-10
0.268
EDJ-MED-6e43a462-11
0.267
WIL-UNI-5578df48-30
0.267
MIC-UNK-42806bd5-1
0.267
ALP-POS-90e38439-2
0.267
MAT-POS-500ca5bf-2
0.267
MIC-UNK-4c7b8ba7-1
0.266
ALP-POS-95b75b4d-5
0.265
MAT-POS-bb423b95-4
0.265
SAD-SAT-2ceae68f-1
0.265
MAK-UNK-6ca90168-15
0.264
SAD-SAT-7d5528d9-42
0.264
DRR-IMP-dff87f5e-8
0.264
PAT-UNK-b2d83456-2
0.264
MED-COV-4280ac29-18
0.263
MAK-UNK-212f693e-6
0.262
MAK-UNK-176ca439-4
0.262
MAK-UNK-3c359d2a-1
0.262
DAR-DIA-b80f1cd7-13
0.261
EDJ-MED-c292668a-1
0.260
VIT-UNK-2a0afa28-3
0.260
ALP-POS-cd485364-2
0.260
MAK-UNK-e4a48a85-27
0.259