Molecule

ID:115707

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₃S
Molecular Mass
262.2844
Exact Mass
262.04121319
Charge
0
InChI
InChI=1S/C12H10N2O3S/c15-10(16)6-9-7-18-12(13-9)14-11(17)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)(H,13,14,17)
InChIKey
YUASLJXAXQANLW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NC(=O)c1ccccc1
Isomeric Smiles
c1(NC(=O)c2ccccc2)nc(CC(=O)O)cs1
Calculated Properties
Provided by Enamine
CLogP
1.16
H Donor
2
Polar Surface Area
79.29
Rotatable Bonds
4
JChem
Log P
2.43
LogD (pH = 7.4)
-0.92
LogD (pH = 5.5)
0.51
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Polar Surface Area
79.29
Molar Refractivity
67
Polarizability
25.95
Acid pKa
3.57
Lipinski's Rule of Five
true
LOG S
-3.11
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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