Molecule

ID:22299

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-12(2)8-6-10(13)9-5-3-4-7-11-9/h3-8H,1-2H3/b8-6+
InChIKey
BWERGHWJEBQNQV-SOFGYWHQSA-N
Canonic Smiles
CN(/C=C/C(=O)c1ccccn1)C
Isomeric Smiles
c1cnc(cc1)C(=O)/C=C/N(C)C
Calculated Properties
JChem
Acid pKa
16.257391
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0432575
LogD (pH = 7.4)
1.0433974
Log P
1.0433992
Molar Refractivity
52.2841
Polarizability
19.587866
Polar Surface Area
33.2
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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