Molecule

ID:7382

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3
InChIKey
QUNOTZOHYZZWKQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1nccnc1C
Isomeric Smiles
n1c(c(ncc1)C)C(=O)C
Calculated Properties
JChem
Acid pKa
14.625163
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.38723472
LogD (pH = 7.4)
-0.3872311
Log P
-0.38723102
Molar Refractivity
36.3665
Polarizability
14.0533495
Polar Surface Area
42.85
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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