Molecule

ID:82335

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-12-9(5-6-10(12)13)8-4-2-3-7-11-8/h2-4,7,9H,5-6H2,1H3
InChIKey
MCWXBYVNZTVRNA-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC(N1C)c1ccccn1
Isomeric Smiles
N1(C(c2ccccn2)CCC1=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.43002373
LogD (pH = 7.4)
0.4441128
Log P
0.44429564
Molar Refractivity
48.8334
Polarizability
19.112247
Polar Surface Area
33.2
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
No Data Available
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Molecule Details
References
Bioactivity
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