Molecule

ID:45321

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c15-11-9-5-1-2-6-10(9)13-12(14-11)7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2,(H,14,15)
InChIKey
BGYVTOPASJGSEB-UHFFFAOYSA-N
Canonic Smiles
O=C1NC2(CCCC2)Nc2c1cccc2
Isomeric Smiles
C1(=O)NC2(Nc3c1cccc3)CCCC2
Calculated Properties
JChem
Acid pKa
13.351879
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.396532
LogD (pH = 7.4)
2.3965318
Log P
2.3965323
Molar Refractivity
60.0669
Polarizability
22.04822
Polar Surface Area
41.13
Rotatable Bonds
0
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
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References
Bioactivity
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