Molecule
ID:14026
General Information
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c10-7(11)6-4-2-1-3-5(4)8-9-6/h1-3H2,(H,8,9)(H,10,11)
InChIKey
FCYBBDFUBSEGMX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c2c1CCC2
Isomeric Smiles
c1(n[nH]c2c1CCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1589983
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2262069
LogD (pH = 7.4)
-2.3602793
Log P
1.0926422
Molar Refractivity
39.5423
Polarizability
14.199324
Polar Surface Area
65.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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