Molecule

ID:6301

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉N₃OS
Molecular Mass
373.47076
Exact Mass
373.12488324
Charge
0
InChI
InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1
InChIKey
BKSGACYTXOQQNI-OAQYLSRUSA-N
Canonic Smiles
OC1CN(C1)C1=Nc2ccccc2C(=N[C@@H]1c1cccs1)c1ccccc1
Isomeric Smiles
N1=C([C@H](N=C(c2c1cccc2)c1ccccc1)c1sccc1)N1CC(C1)O
Calculated Properties
JChem
Acid pKa
14.7613945
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7016249
LogD (pH = 7.4)
4.0653677
Log P
4.072693
Molar Refractivity
109.6144
Polarizability
40.921547
Polar Surface Area
48.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.6
LOG S
-4.77
Solubility (Water)
6.30e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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