Molecular Properties | |
SMILES: | CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12 |
MW: | 298.32 |
Fraction sp3: | 0.25 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 108.49 |
cLogP: | 1.0281 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Sulfonic acid
Sulfurous acid esters
S/PO3 groups
Sulfonic acid
Hetero_hetero
AAR-POS-d2a4d1df-2
JOH-MSK-35a8745a-1
0.698
MAR-UCB-195bc32d-21
0.698
ALE-ACE-2610ee4d-1
0.698
MAR-UCB-195bc32d-16
0.600
JOH-MSK-a63bdd1d-4
0.600
SAN-PRS-3c4a6997-1
0.567
AAR-POS-d2a4d1df-2
0.567
WIL-LEE-364b6ea8-13
0.562
JOH-MSK-a63bdd1d-2
0.562
DUN-NEW-f8ce3686-12
0.543
JOH-MEM-4bb7e4cc-1
0.543
MAT-GIT-deadff56-1
0.543
JOH-MSK-a63bdd1d-6
0.530
MAR-UNI-9ca61fdc-1
0.486
SAN-PRS-3c4a6997-2
0.485
JOH-MSK-a63bdd1d-1
0.479
MAR-TRE-be9ff7d2-73
0.469
MAR-TRE-c317dd82-56
0.463
NAU-LAT-81109c57-1
0.436
MAK-UNK-be5ffcbc-9
0.408
NAU-LAT-81109c57-8
0.405
MAR-UCB-195bc32d-23
0.403
MAK-UNK-be5ffcbc-8
0.403
JOH-MSK-a63bdd1d-7
0.400
JAR-IMP-ed466bb3-19
0.396
MAR-TRE-85681e92-12
0.393
PET-SGC-f818f65b-1
0.373
BEN-DND-362d364a-8
0.373
ROB-UNI-b2e39629-4
0.373
ELE-IMP-dfb36048-1
0.373
TAM-UNI-c140e31a-15
0.373
SAM-UNK-903735bd-2
0.373
SIM-DEM-265738e1-1
0.373
JOH-MSK-ec639444-3
0.373
MAK-UNK-be5ffcbc-1
0.372
MAR-TRE-92684b97-67
0.369
NAU-LAT-81109c57-3
0.367
MAK-UNK-be5ffcbc-3
0.367
CAL-AMP-9edebd8f-1
0.366
DUN-NEW-f8ce3686-10
0.366
ELE-IMP-dfb36048-2
0.366
SAN-PRS-3c4a6997-4
0.364
JOH-MEM-5e386bbd-8
0.362
HAN-NEW-5f56c3bc-2
0.361
MAK-UNK-be5ffcbc-6
0.360
FRA-LAB-04e32718-1
0.356
NAU-LAT-81109c57-5
0.356
NAU-LAT-81109c57-4
0.356
ROB-UNI-b2e39629-6
0.354
NAU-LAT-81109c57-2
0.352
GAB-REV-4a4e2ff3-8
0.352
MAR-UCB-195bc32d-20
0.350
MAR-TRE-d3c2bf0e-32
0.349
DAR-DIA-eace69ff-35
0.347
ANT-OPE-47f3bb65-5
0.346
SCO-VAN-260d9628-5
0.346
WIL-LEE-1f71e281-6
0.345
MAK-UNK-be5ffcbc-7
0.344
GAB-REV-4a4e2ff3-6
0.344
GAB-REV-4a4e2ff3-19
0.344
MAT-GIT-deadff56-2
0.341
ROB-UNI-b2e39629-7
0.341
MAK-UNK-be5ffcbc-2
0.341
MAR-TRE-fd17a9b8-35
0.341
GAB-REV-4a4e2ff3-14
0.341
GAB-REV-4a4e2ff3-9
0.340
MAR-UCB-195bc32d-19
0.338
JOH-MSK-a63bdd1d-9
0.338
MAR-TRE-85681e92-20
0.337
MAK-UNK-37f1d6fa-7
0.337
MAK-UNK-37f1d6fa-1
0.337
GAB-REV-4a4e2ff3-12
0.337
ANT-OPE-47f3bb65-3
0.333
TOM-OIS-cbf37265-2
0.333
LON-WEI-b8d98729-34
0.333
NAU-LAT-81109c57-6
0.333
JOK-SYG-b7365cd7-1
0.333
DUN-NEW-f8ce3686-21
0.333
ASH-UNK-40b46b30-5
0.333
ANT-OPE-47f3bb65-1
0.333
ANT-OPE-47f3bb65-4
0.333
MAR-TRE-85681e92-10
0.326
MAR-UCB-195bc32d-4
0.325
TAM-UNI-c140e31a-3
0.323
ASH-UNK-40b46b30-7
0.323
DAR-DIA-fb20be43-14
0.323
TAM-UNI-c140e31a-2
0.323
MAK-UNK-be5ffcbc-4
0.322
ANT-OPE-47f3bb65-2
0.321
GAB-REV-4a4e2ff3-7
0.320
GAB-REV-4a4e2ff3-3
0.320
GAB-REV-4a4e2ff3-15
0.320
JOH-MEM-5e386bbd-3
0.320
JOH-CHE-3504ac3d-2
0.319
MAK-UNK-be5ffcbc-5
0.319
SAM-UNK-903735bd-1
0.319
LON-WEI-af038623-6
0.319
MAK-UNK-37f1d6fa-6
0.317
GAB-REV-4a4e2ff3-17
0.317
GAB-REV-4a4e2ff3-1
0.317