Molecule

ID:118297

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-3-4(2)8-7(12)9-5(3)6(10)11/h1-2H3,(H,10,11)(H,8,9,12)
InChIKey
ZXECTTZQEACQGR-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(C)c(c(n1)C(=O)O)C
Isomeric Smiles
c1(c(c([nH]c(=O)n1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0105345
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2860837
LogD (pH = 7.4)
-3.3067627
Log P
0.166886
Molar Refractivity
41.5264
Polarizability
15.228928
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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