Molecule

ID:12692

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃S
Molecular Mass
250.2737
Exact Mass
250.04121319
Charge
0
InChI
InChI=1S/C11H10N2O3S/c1-6(10(15)16)17-11-12-8-5-3-2-4-7(8)9(14)13-11/h2-6H,1H3,(H,15,16)(H,12,13,14)
InChIKey
VYCHQMHTSPQPMW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nc(=O)c2c([nH]1)cccc2)C
Isomeric Smiles
n1c([nH]c2c(c1=O)cccc2)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5675397
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.473489
LogD (pH = 7.4)
-0.96606827
Log P
2.4003856
Molar Refractivity
65.6019
Polarizability
24.37152
Polar Surface Area
78.76
Rotatable Bonds
3
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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