Molecule

ID:75705

General Information
Structure
Molecular Formula
C₁₃H₈N₂O₂S
Molecular Mass
256.27982
Exact Mass
256.03064851
Charge
0
InChI
InChI=1S/C13H8N2O2S/c16-13(17)8-3-1-4-9-12(8)14-7-10(15-9)11-5-2-6-18-11/h1-7H,(H,16,17)
InChIKey
HBRZTXRQVLWXMI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1ncc(n2)c1cccs1
Isomeric Smiles
n1c(cnc2c(cccc12)C(=O)O)c1cccs1
Calculated Properties
JChem
Acid pKa
2.8390055
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.1472497
LogD (pH = 7.4)
-0.7251984
Log P
2.766885
Molar Refractivity
66.3607
Polarizability
28.006649
Polar Surface Area
63.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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