Molecule

ID:53071

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c10-7(11)6-3-5-4-12-2-1-9(5)8-6/h3H,1-2,4H2,(H,10,11)
InChIKey
UDHQXLDAEVRNIZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)COCC2
Isomeric Smiles
C1Cn2c(CO1)cc(n2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1632102
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2435875
LogD (pH = 7.4)
-3.3830059
Log P
0.06879202
Molar Refractivity
51.3212
Polarizability
15.025425
Polar Surface Area
64.35
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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