Molecule

ID:74544

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c10-6-5(4-1-2-4)3-8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)
InChIKey
KGXDLKKSLKCKNJ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)[nH]cc1C1CC1
Isomeric Smiles
[nH]1c(=O)[nH]cc(c1=O)C1CC1
Calculated Properties
JChem
Acid pKa
10.007678
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.191892
LogD (pH = 7.4)
-0.1929369
Log P
-0.19187865
Molar Refractivity
37.6738
Polarizability
14.412624
Polar Surface Area
58.2
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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