Molecule

ID:40789

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NOS
Molecular Mass
229.29754
Exact Mass
229.05613498
Charge
0
InChI
InChI=1S/C13H11NOS/c1-10-4-6-12(7-5-10)16-13-11(9-15)3-2-8-14-13/h2-9H,1H3
InChIKey
GBXIOMWDPVMNHG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccnc1Sc1ccc(cc1)C
Isomeric Smiles
c1(c(C=O)cccn1)Sc1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7646132
LogD (pH = 7.4)
3.764703
Log P
3.7647042
Molar Refractivity
68.5239
Polarizability
25.739195
Polar Surface Area
29.96
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
Molecule Details
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References
Bioactivity
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