Molecule

ID:112350

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃
Molecular Mass
156.13932
Exact Mass
156.05349213
Charge
0
InChI
InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1
InChIKey
ACZFBYCNAVEFLC-YFKPBYRVSA-N
Canonic Smiles
O[C@H](C(=O)O)Cc1cnc[nH]1
Isomeric Smiles
O[C@@H](Cc1cnc[nH]1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3840225
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.219769
LogD (pH = 7.4)
-3.089858
Log P
-2.1892288
Molar Refractivity
35.8358
Polarizability
13.939269
Polar Surface Area
86.21
Rotatable Bonds
3
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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