Molecule

ID:25340

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₂S
Molecular Mass
283.34492
Exact Mass
283.06669966
Charge
0
InChI
InChI=1S/C16H13NO2S/c1-9-3-5-13-11(7-9)12(16(18)19)8-14(17-13)15-6-4-10(2)20-15/h3-8H,1-2H3,(H,18,19)
InChIKey
PKESNVDYVIHEIG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(s1)c1nc2ccc(cc2c(c1)C(=O)O)C
Isomeric Smiles
c1(c2c(nc(c3sc(cc3)C)c1)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5725877
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8347845
LogD (pH = 7.4)
1.4050945
Log P
4.7579894
Molar Refractivity
78.9871
Polarizability
32.432533
Polar Surface Area
50.19
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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