Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)c2ccc(C#N)c([N+](=O)[O-])c2)c1 |
MW: | 464.09 |
Fraction sp3: | 0.13 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 135.22 |
cLogP: | 4.27 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Order Status | |
Ordered: | 2020-08-25 |
Synthesis Location: | enamine |
Shipped: | synthesis in progress |
nitro group
Oxygen-nitrogen single bond
aromatic NO2
Ketone
Dye 16 (1)
MAT-POS-c9973a83-1
0.578
NAU-LAT-0543f7f2-1
0.561
NAU-LAT-0543f7f2-5
0.557
NAU-LAT-0543f7f2-2
0.550
RAL-THA-6b94ceba-1
0.545
CHO-MSK-6e55470f-10
0.533
RAL-THA-6b94ceba-4
0.529
RAL-THA-6b94ceba-3
0.529
CHO-MSK-6e55470f-3
0.528
CHO-MSK-6e55470f-5
0.524
RAL-THA-6b94ceba-2
0.524
CHO-MSK-6e55470f-8
0.505
CHO-MSK-6e55470f-18
0.504
CHO-MSK-6e55470f-13
0.500
CHO-MSK-6e55470f-19
0.495
DAR-DIA-23e5a6a0-24
0.495
CHO-MSK-6e55470f-1
0.491
CHO-MSK-6e55470f-6
0.491
CHO-MSK-6e55470f-22
0.491
MAT-POS-173a45da-2
0.491
MAT-POS-500ca5bf-1
0.491
CHO-MSK-6e55470f-9
0.491
DAR-DIA-23e5a6a0-26
0.491
DAR-DIA-23e5a6a0-30
0.490
WIL-MOD-03b86a88-4
0.490
CHO-MSK-6e55470f-16
0.487
CHO-MSK-6e55470f-21
0.487
CHO-MSK-6e55470f-14
0.486
RAL-THA-6b94ceba-7
0.485
CHO-MSK-6e55470f-4
0.483
CHO-MSK-6e55470f-7
0.483
CHO-MSK-6e55470f-2
0.483
CHO-MSK-6e55470f-20
0.482
TRY-UNI-2eddb1ff-7
0.481
WIL-MOD-03b86a88-1
0.481
WIL-MOD-03b86a88-2
0.480
RAL-THA-6b94ceba-6
0.479
RAL-THA-6b94ceba-8
0.470
DAR-DIA-23e5a6a0-22
0.468
CHO-MSK-6e55470f-11
0.466
RAL-THA-6b94ceba-9
0.465
MAT-POS-f42f3716-3
0.463
CHO-MSK-6e55470f-12
0.462
CHO-MSK-6e55470f-17
0.462
DAR-DIA-23e5a6a0-28
0.459
DAR-DIA-23e5a6a0-29
0.453
CHO-MSK-6e55470f-24
0.451
RAL-THA-6b94ceba-5
0.450
MAT-POS-044491d2-7
0.448
WIL-MOD-03b86a88-3
0.446
DAR-DIA-23e5a6a0-23
0.444
DAR-DIA-23e5a6a0-25
0.444
RAL-THA-6b94ceba-13
0.440
NAU-LAT-0543f7f2-6
0.437
RAL-THA-6b94ceba-15
0.436
MAT-POS-e501d84c-1
0.433
RAL-THA-6b94ceba-11
0.433
WIL-MOD-03b86a88-5
0.431
RAL-THA-6b94ceba-14
0.431
RAL-THA-6b94ceba-12
0.431
RAL-THA-6b94ceba-16
0.431
MAT-POS-044491d2-1
0.430
WIL-MOD-03b86a88-6
0.427
NAU-LAT-0543f7f2-7
0.427
RAL-THA-6b94ceba-10
0.425
MAT-POS-044491d2-4
0.425
TRY-UNI-2eddb1ff-2
0.421
EDG-MED-0da5ad92-8
0.421
BAR-COM-0f94fc3d-28
0.419
EDJ-MED-e58735b6-1
0.418
MAT-POS-f42f3716-1
0.418
MAT-POS-044491d2-3
0.417
TRY-UNI-714a760b-6
0.417
DAR-DIA-23e5a6a0-21
0.416
TRY-UNI-2eddb1ff-1
0.414
ENA-ENA-cf881d10-1
0.411
DAR-DIA-23e5a6a0-27
0.411
CHO-MSK-6e55470f-15
0.410
MAT-POS-044491d2-2
0.409
MAT-POS-f42f3716-6
0.404
MAT-POS-f42f3716-9
0.404
RAL-THA-901e9a10-3
0.402
TRY-UNI-2eddb1ff-6
0.402
MAT-POS-f42f3716-2
0.402
EDG-MED-0da5ad92-7
0.396
TRY-UNI-714a760b-20
0.396
MAT-POS-044491d2-6
0.393
MAT-POS-f42f3716-4
0.393
MAT-POS-f42f3716-8
0.391
RAL-THA-901e9a10-5
0.391
MAT-POS-f42f3716-7
0.389
ASH-SAT-43770c7d-9
0.389
ANN-UNI-98d2bf15-5
0.388
MAT-POS-044491d2-5
0.388
MAT-POS-f42f3716-5
0.386
TRY-UNI-714a760b-5
0.383
JAN-GHE-83b26c96-11
0.383
DAR-DIA-0cde14eb-29
0.383
ALP-POS-95b75b4d-2
0.374
GAB-REV-70cc3ca5-20
0.374