Molecule

ID:30590

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃S
Molecular Mass
224.23642
Exact Mass
224.02556313
Charge
0
InChI
InChI=1S/C9H8N2O3S/c1-4-5-7(15-6(4)9(13)14)10-3-11(2)8(5)12/h3H,1-2H3,(H,13,14)
InChIKey
UXEKRAQXZUUDCB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1C)c(=O)n(cn2)C
Isomeric Smiles
c12c(sc(c1C)C(=O)O)ncn(c2=O)C
Calculated Properties
JChem
Acid pKa
3.1565378
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1282809
LogD (pH = 7.4)
-2.255946
Log P
1.0653133
Molar Refractivity
56.1433
Polarizability
19.799788
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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