Molecule

ID:12875

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₃S
Molecular Mass
274.2951
Exact Mass
274.04121319
Charge
0
InChI
InChI=1S/C13H10N2O3S/c1-18-7-3-2-6-4-8-10(14)11(13(16)17)19-12(8)15-9(6)5-7/h2-5H,14H2,1H3,(H,16,17)
InChIKey
PUIPQJNSZCRUCB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc1c(c2)c(c(s1)C(=O)O)N
Isomeric Smiles
c1(cc2c(cc1)cc1c(n2)sc(c1N)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
4.1068225
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4127513
LogD (pH = 7.4)
-0.27179822
Log P
2.7304618
Molar Refractivity
71.4759
Polarizability
28.431887
Polar Surface Area
85.44
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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