Molecule

ID:118687

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃S
Molecular Mass
200.21502
Exact Mass
200.02556313
Charge
0
InChI
InChI=1S/C7H8N2O3S/c1-3-4(2-5(10)11)6(12)9-7(13)8-3/h2H2,1H3,(H,10,11)(H2,8,9,12,13)
InChIKey
HSXWQMNKBWSOSA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nc([nH]c1=O)S
Isomeric Smiles
c1(c(=O)[nH]c(nc1C)S)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.913013
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.421294
LogD (pH = 7.4)
-3.6845036
Log P
0.19977757
Molar Refractivity
49.0606
Polarizability
18.311333
Polar Surface Area
78.76
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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