Molecule

ID:113227

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₃S
Molecular Mass
274.2951
Exact Mass
274.04121319
Charge
0
InChI
InChI=1S/C13H10N2O3S/c16-11-10(19-13-14-5-6-15(11)13)7-8-1-3-9(4-2-8)12(17)18/h1-4,7H,5-6H2,(H,17,18)/b10-7+
InChIKey
KABYJTOTRSDYPC-JXMROGBWSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)/C=c\1/sc2=NCCn2c1=O
Isomeric Smiles
n12c(=NCC2)s/c(=C/c2ccc(C(=O)O)cc2)/c1=O
Calculated Properties
JChem
Acid pKa
3.540729
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6104639
LogD (pH = 7.4)
-1.0370896
Log P
1.3583419
Molar Refractivity
73.3587
Polarizability
27.14781
Polar Surface Area
69.97
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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