Molecule

ID:113270

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃S
Molecular Mass
250.2737
Exact Mass
250.04121319
Charge
0
InChI
InChI=1S/C11H10N2O3S/c14-9(5-6-10(15)16)13-11-12-7-3-1-2-4-8(7)17-11/h1-4H,5-6H2,(H,15,16)(H,12,13,14)
InChIKey
WOKXXZWQHBQFEA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)Nc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.2108955
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5518945
LogD (pH = 7.4)
-1.1659209
Log P
1.8602949
Molar Refractivity
62.3583
Polarizability
24.747234
Polar Surface Area
79.29
Rotatable Bonds
4
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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