Molecular Properties | |
SMILES: | O=C(Nc1cccnc1)N(c1ccccc1)c1cccc([N+](=O)[O-])c1 |
MW: | 334.335 |
Fraction sp3: | 0.0 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 88.37 |
cLogP: | 4.36 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
nitro group
Oxygen-nitrogen single bond
aromatic NO2
Dye 16 (1)
WIL-UNI-5578df48-2
0.661
EMI-TUK-a58865cc-3
0.638
EMI-TUK-a58865cc-1
0.603
WIL-UNI-5578df48-1
0.565
MAK-UNK-f0bfc2e0-1
0.526
WIL-UNI-5578df48-6
0.500
KEI-TRE-d5e2018a-4
0.494
EMI-TUK-a58865cc-4
0.487
BEN-BAS-3b12fa42-1
0.449
EMI-TUK-a58865cc-5
0.436
WIL-UNI-5578df48-33
0.432
WIL-UNI-5578df48-3
0.429
EMI-TUK-a58865cc-7
0.425
KEI-TRE-d5e2018a-90
0.425
ASH-UNK-40b46b30-1
0.424
WIL-UNI-5578df48-4
0.423
BEN-BAS-e0d85f98-1
0.420
ASH-UNK-40b46b30-9
0.420
EMI-TUK-a58865cc-6
0.420
ERI-UCB-ce40166b-23
0.414
ASH-UNK-40b46b30-3
0.412
IAN-BAS-0ac8c25d-1
0.402
WIL-UNI-5578df48-7
0.397
AAR-POS-d2a4d1df-11
0.397
KEI-TRE-d5e2018a-60
0.396
SAM-UNK-2684b532-2
0.393
JOR-UNI-2fc98d0b-2
0.388
JOR-UNI-2fc98d0b-8
0.388
WIL-UNI-5578df48-5
0.383
KEI-TRE-d5e2018a-81
0.378
SAN-PRS-52b81272-2
0.375
KEI-TRE-d5e2018a-45
0.365
JOR-UNI-2fc98d0b-16
0.363
JOR-UNI-2fc98d0b-14
0.362
DAR-DIA-23aa0b97-14
0.360
JOR-UNI-2fc98d0b-7
0.360
JAN-GHE-83b26c96-19
0.360
WAR-XCH-eb7b662f-7
0.360
DAR-DIA-fc970077-9
0.360
JOR-UNI-2fc98d0b-12
0.359
DAR-DIA-fc970077-14
0.358
SAN-PRS-52b81272-3
0.356
JOR-UNI-61e7b1d5-9
0.356
JOR-UNI-61e7b1d5-7
0.356
KEI-TRE-d5e2018a-2
0.355
JOR-UNI-2fc98d0b-3
0.355
JOR-UNI-2fc98d0b-1
0.355
JOR-UNI-2fc98d0b-5
0.355
JOR-UNI-2fc98d0b-11
0.355
JOR-UNI-2fc98d0b-17
0.355
JOR-UNI-2fc98d0b-4
0.355
KEI-TRE-d5e2018a-48
0.350
KAY-MCD-59dc2eb3-1
0.350
WIL-UNI-5578df48-20
0.349
JOR-UNI-2fc98d0b-6
0.347
JOR-UNI-2fc98d0b-10
0.347
JOR-UNI-2fc98d0b-13
0.347
DAR-DIA-23aa0b97-15
0.347
MAR-TRE-67513f76-81
0.343
WAR-XCH-eb7b662f-6
0.342
AUS-ARG-7cfdce8f-11
0.342
MAK-UNK-d1e89583-9
0.341
CHR-SOS-f7373dd1-4
0.341
JOR-UNI-2fc98d0b-15
0.340
MAK-UNK-ca11b4f7-3
0.338
MAK-UNK-ca11b4f7-2
0.338
CHR-SOS-7098f804-12
0.338
MAK-UNK-d1e89583-7
0.338
SAD-SAT-689b7d5a-4
0.337
MAR-TRE-04c86cea-97
0.337
JOR-UNI-61e7b1d5-20
0.337
KEI-TRE-d5e2018a-64
0.337
KEI-TRE-d5e2018a-14
0.333
MAK-UNK-ca11b4f7-1
0.333
WAR-XCH-eb7b662f-3
0.333
CHR-SOS-f7373dd1-1
0.333
CHR-SOS-7098f804-14
0.333
WIL-UNI-5578df48-8
0.333
JOR-UNI-61e7b1d5-18
0.333
JOR-UNI-61e7b1d5-22
0.333
JOH-IMS-62aeb97d-5
0.333
JOR-UNI-61e7b1d5-12
0.330
KEI-TRE-d5e2018a-16
0.330
CHR-SOS-363cfb78-3
0.330
CHR-SOS-7098f804-16
0.330
PET-SGC-d0156db4-1
0.329
BEN-DND-362d364a-12
0.329
DRE-WAB-ae4a693c-1
0.329
PET-SGC-b0f8bd49-1
0.329
CHR-SOS-70e4c98a-6
0.329
EDG-MED-0da5ad92-2
0.329
CHR-SOS-363cfb78-1
0.329
WIL-UNI-5578df48-21
0.329
JOR-UNI-61e7b1d5-14
0.327
JOR-UNI-61e7b1d5-3
0.327
JOR-UNI-61e7b1d5-5
0.327
JOR-UNI-61e7b1d5-28
0.327
JOR-UNI-61e7b1d5-30
0.327
KEI-TRE-d5e2018a-19
0.326
KEI-TRE-d5e2018a-24
0.326