Molecule

ID:36225

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NOS
Molecular Mass
229.29754
Exact Mass
229.05613498
Charge
0
InChI
InChI=1S/C13H11NOS/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H,14H2/b8-7+
InChIKey
HHVJZBJZYSXOBE-BQYQJAHWSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)/C=C/c1cccs1
Isomeric Smiles
C(=C\c1sccc1)/C(=O)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
16.166048
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9726555
LogD (pH = 7.4)
2.9742603
Log P
2.9742808
Molar Refractivity
68.4673
Polarizability
25.120682
Polar Surface Area
43.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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