Molecule

ID:11040

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c1-7-3-2-4-8-11(7)14-12(18-8)13-9(15)5-6-10(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,13,14,15)
InChIKey
XXVZBTXSSTUBIB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1sc2c(n1)c(C)ccc2)CCC(=O)O
Isomeric Smiles
c1cc2c(c(c1)C)nc(s2)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.187022
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0427046
LogD (pH = 7.4)
-0.66871953
Log P
2.3737164
Molar Refractivity
67.3995
Polarizability
26.501728
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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