Molecule

ID:64915

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c12-8-6-3-5(9(13)14)1-2-7(6)10-4-11-8/h1-4,6-7H,(H,13,14)(H,10,11,12)
InChIKey
WYLBTZYIXWAXLI-UHFFFAOYSA-N
Canonic Smiles
O=C1NC=NC2C1C=C(C=C2)C(=O)O
Isomeric Smiles
C1(=CC2C(C=C1)N=CNC2=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6512327
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2496397
LogD (pH = 7.4)
-3.3926477
Log P
-2.1957998
Molar Refractivity
49.0299
Polarizability
17.909824
Polar Surface Area
78.76
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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