Molecule

ID:73423

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O
Molecular Mass
212.24718
Exact Mass
212.09496301
Charge
0
InChI
InChI=1S/C13H12N2O/c1-2-5-11-10(4-1)14-8-7-12(15-11)13-6-3-9-16-13/h1-6,9,14H,7-8H2
InChIKey
VGNRCODKFDNTOE-UHFFFAOYSA-N
Canonic Smiles
c1coc(c1)C1=Nc2ccccc2NCC1
Isomeric Smiles
N1=C(c2ccco2)CCNc2ccccc12
Calculated Properties
JChem
Acid pKa
10.763324
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1640112
LogD (pH = 7.4)
2.1640065
Log P
2.1640184
Molar Refractivity
65.9314
Polarizability
23.422045
Polar Surface Area
37.53
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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