Molecule

ID:13293

General Information
Structure
Molecular Formula
C₇H₄N₂O₃S
Molecular Mass
196.18326
Exact Mass
195.994263
Charge
0
InChI
InChI=1S/C7H4N2O3S/c10-5-4(6(11)12)3-8-7-9(5)1-2-13-7/h1-3H,(H,11,12)
InChIKey
FDGPDTWORUVKQX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2n(c1=O)ccs2
Isomeric Smiles
c12n(ccs1)c(=O)c(cn2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.40365
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2906477
LogD (pH = 7.4)
-3.0294302
Log P
0.47445688
Molar Refractivity
45.8896
Polarizability
17.362993
Polar Surface Area
69.97
Rotatable Bonds
1
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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