Molecule

ID:67724

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c10-7(11)6-4-3-12-2-1-5(4)8-9-6/h1-3H2,(H,8,9)(H,10,11)
InChIKey
YICMXCDJSOOXSM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c2c1COCC2
Isomeric Smiles
n1[nH]c2c(c1C(=O)O)COCC2
Calculated Properties
JChem
Acid pKa
3.130619
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.4159467
LogD (pH = 7.4)
-3.5292974
Log P
-0.07217206
Molar Refractivity
41.4942
Polarizability
15.0255375
Polar Surface Area
75.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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