Molecule

ID:35116

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₂S
Molecular Mass
271.33422
Exact Mass
271.06669966
Charge
0
InChI
InChI=1S/C15H13NO2S/c17-15(18)9-10-16-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16/h1-8H,9-10H2,(H,17,18)
InChIKey
VNTAONUWHQBAMC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1c2ccccc2Sc2c1cccc2
Isomeric Smiles
N1(c2c(Sc3c1cccc3)cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.195027
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2439537
LogD (pH = 7.4)
0.5305129
Log P
3.5673473
Molar Refractivity
76.851
Polarizability
29.397472
Polar Surface Area
40.54
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
No Data Available
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Molecule Details
References
Bioactivity
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