Molecule

ID:5977

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂OS
Molecular Mass
232.30148
Exact Mass
232.06703401
Charge
0
InChI
InChI=1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)
InChIKey
UIIUOFPGDKBCEZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1sc(nc1C)Nc1ccccc1
Isomeric Smiles
n1c(Nc2ccccc2)sc(c1C)C(=O)C
Calculated Properties
JChem
Acid pKa
12.650544
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5775933
LogD (pH = 7.4)
2.5776682
Log P
2.5776715
Molar Refractivity
64.0043
Polarizability
24.344378
Polar Surface Area
41.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.16
LOG S
-3.8
Solubility (Water)
3.69e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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