Molecular Properties | |
SMILES: | [2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cnc(C(F)F)c3ccccc23)CCOc2ccc(Cl)cc21 |
MW: | 421.11 |
Fraction sp3: | 0.24 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 60.45 |
cLogP: | 5.09 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter34_isotope
deuterium
Isotopes
JOH-UNI-99d163e5-6
0.767
JOH-UNI-99d163e5-1
0.747
PET-UNK-bcc8fd08-1
0.674
JOH-UNI-99d163e5-7
0.657
PET-UNK-bcc8fd08-2
0.616
PET-UNK-bcc8fd08-3
0.614
JOH-UNI-99d163e5-3
0.604
DAR-DIA-e7614d05-1
0.574
DAR-DIA-e7614d05-2
0.574
ALP-POS-93b3621f-1
0.574
DAR-DIA-e7614d05-3
0.574
JOH-UNI-99d163e5-2
0.560
PET-UNK-10c83c8b-1
0.553
JOH-SUS-a69c159d-3
0.510
PET-UNK-824b5c6a-1
0.509
JOH-UNI-99d163e5-8
0.505
ED_-GRI-5b13fbe2-41
0.500
EDJ-MED-d08626de-1
0.500
RAL-THA-58fba2bc-2
0.500
MIC-UNK-ddc6ad53-1
0.500
EDG-MED-4c68219f-12
0.500
EDG-MED-0e5afe9d-3
0.500
EDJ-MED-d08626de-2
0.500
PET-UNK-29afea89-2
0.500
ED_-GRI-5b13fbe2-40
0.500
MIC-UNK-ddc6ad53-3
0.495
CHO-MSK-5891c1ff-9
0.491
PET-UNK-824b5c6a-3
0.491
ED_-GRI-5b13fbe2-47
0.487
RAL-THA-58fba2bc-4
0.486
ED_-GRI-5b13fbe2-72
0.486
EDG-MED-4c68219f-6
0.486
PET-UNK-acd70dee-3
0.482
PET-UNK-acd70dee-1
0.482
ED_-GRI-5b13fbe2-48
0.478
ED_-GRI-5b13fbe2-42
0.478
ED_-GRI-5b13fbe2-43
0.478
MIC-UNK-ddc6ad53-2
0.474
ALF-EVA-82cf4849-11
0.473
EDG-MED-4c68219f-16
0.473
ED_-GRI-5b13fbe2-68
0.473
EDG-MED-4c68219f-10
0.473
KAD-UNI-8a629cb0-9
0.471
EDJ-MED-28ec730d-3
0.469
PET-UNK-0cc03aae-5
0.469
PET-UNK-3bb57da2-3
0.468
PET-UNK-824b5c6a-2
0.468
PET-UNK-3bb57da2-4
0.466
PET-UNK-acd70dee-2
0.466
CHO-MSK-5891c1ff-10
0.466
ED_-GRI-5b13fbe2-30
0.465
PET-UNK-49566573-1
0.465
PET-UNK-0cc03aae-1
0.465
PET-UNK-3bb57da2-1
0.464
MIC-UNK-5d22d78d-1
0.464
MIC-UNK-5d22d78d-4
0.461
PET-UNK-e5587e5d-1
0.461
JOH-UNI-99d163e5-4
0.459
JOH-UNI-6fede743-1
0.458
ED_-GRI-5b13fbe2-14
0.458
PET-UNK-3bb57da2-2
0.456
PET-UNK-5d7c542f-4
0.456
PET-UNK-acd70dee-5
0.456
ALP-POS-6f6ae286-3
0.455
PET-UNK-5d7c542f-1
0.455
EDG-MED-4c68219f-8
0.454
MAT-POS-a5ef2d74-2
0.454
EDJ-MED-611d11e7-4
0.454
MAT-POS-ec6d90b7-4
0.454
ED_-GRI-5b13fbe2-29
0.453
ED_-GRI-5b13fbe2-33
0.453
PET-UNK-0cc03aae-3
0.453
ED_-GRI-5b13fbe2-59
0.453
ED_-GRI-5b13fbe2-69
0.452
MIC-UNK-5d22d78d-3
0.452
MIC-UNK-5d22d78d-2
0.452
PET-UNK-d9de6a0b-1
0.452
ED_-GRI-5b13fbe2-70
0.452
ED_-GRI-5b13fbe2-71
0.452
PET-UNK-4880b143-1
0.452
CHO-MSK-5891c1ff-11
0.450
PET-UNK-49566573-2
0.449
CHO-MSK-5891c1ff-8
0.449
KAD-UNI-8a629cb0-20
0.448
ED_-GRI-5b13fbe2-10
0.447
EDG-MED-4c68219f-11
0.446
PET-UNK-acd70dee-6
0.445
ED_-GRI-5b13fbe2-25
0.445
ED_-GRI-5b13fbe2-28
0.445
PET-UNK-acd70dee-4
0.444
PET-UNK-d9de6a0b-2
0.444
PET-UNK-5d7c542f-3
0.444
MAR-UCB-fd2e172f-19
0.443
EDG-MED-4c68219f-2
0.443
ALP-POS-93b3621f-3
0.442
ALP-POS-93b3621f-4
0.442
PET-UNK-83d689b6-4
0.442
EDG-MED-4c68219f-7
0.442
EDG-MED-4c68219f-17
0.442
MAT-POS-96f51285-1
0.441