Molecule

ID:113199

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NOS
Molecular Mass
253.31894
Exact Mass
253.05613498
Charge
0
InChI
InChI=1S/C15H11NOS/c17-12-8-5-11(6-9-12)7-10-15-16-13-3-1-2-4-14(13)18-15/h1-10,17H/b10-7+
InChIKey
WJUPCLKTBZSLIH-JXMROGBWSA-N
Canonic Smiles
Oc1ccc(cc1)/C=C/c1nc2c(s1)cccc2
Isomeric Smiles
n1c(sc2c1cccc2)/C=C/c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.453546
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.3748646
LogD (pH = 7.4)
4.3713007
Log P
4.375103
Molar Refractivity
73.9665
Polarizability
29.444908
Polar Surface Area
33.12
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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