Molecule
ID:51175
General Information
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11)
InChIKey
UPLURGSDLNKCSU-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)[nH]c2c1CCC2
Isomeric Smiles
[nH]1c(=O)c2c([nH]c1=O)CCC2
Calculated Properties
JChem
Acid pKa
10.281493
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.19887841
LogD (pH = 7.4)
-0.19943498
Log P
-0.19887131
Molar Refractivity
38.8673
Polarizability
14.412624
Polar Surface Area
58.2
Rotatable Bonds
0
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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