Molecule

ID:124282

General Information
Structure
Molecular Formula
C₈H₈N₂O₃
Molecular Mass
180.16072
Exact Mass
180.05349213
Charge
0
InChI
InChI=1S/C8H8N2O3/c11-7-5(8(12)13)3-9-6(10-7)4-1-2-4/h3-4H,1-2H2,(H,12,13)(H,9,10,11)
InChIKey
MXHHAGWGXAVVGK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc([nH]c1=O)C1CC1
Isomeric Smiles
c1(c(=O)[nH]c(nc1)C1CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7206964
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.920953
LogD (pH = 7.4)
-3.4452784
Log P
-0.14204465
Molar Refractivity
42.8232
Polarizability
16.343899
Polar Surface Area
78.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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