Molecule

ID:36222

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NOS
Molecular Mass
229.29754
Exact Mass
229.05613498
Charge
0
InChI
InChI=1S/C13H11NOS/c14-12-4-2-11(3-5-12)13(15)6-1-10-7-8-16-9-10/h1-9H,14H2/b6-1+
InChIKey
MQQJSZNYLAINDW-LZCJLJQNSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)/C=C/c1cscc1
Isomeric Smiles
C(=C\c1cscc1)/C(=O)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
16.902409
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8401256
LogD (pH = 7.4)
2.8418198
Log P
2.8418412
Molar Refractivity
68.6832
Polarizability
25.116562
Polar Surface Area
43.09
Rotatable Bonds
3
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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