Molecule

ID:13990

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₂S
Molecular Mass
259.32352
Exact Mass
259.06669966
Charge
0
InChI
InChI=1S/C14H13NO2S/c1-7-5-10-8(2)15-12-4-3-9(14(16)17)6-11(12)13(10)18-7/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKey
NTACNXAPWZLEEF-UHFFFAOYSA-N
Canonic Smiles
CC1Cc2c(S1)c1cc(ccc1nc2C)C(=O)O
Isomeric Smiles
c12c3c(c(nc1ccc(c2)C(=O)O)C)CC(S3)C
Calculated Properties
JChem
Acid pKa
3.5343056
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1456717
LogD (pH = 7.4)
-0.250655
Log P
1.3008052
Molar Refractivity
72.4127
Polarizability
28.79589
Polar Surface Area
50.19
Rotatable Bonds
1
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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