Molecule

ID:61395

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂
Molecular Mass
222.28506
Exact Mass
222.11569846
Charge
0
InChI
InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)
InChIKey
BMLOBNVUJHKONU-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.560825
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9664047
LogD (pH = 7.4)
3.6367364
Log P
3.6614773
Molar Refractivity
68.7321
Polarizability
27.87758
Polar Surface Area
28.68
Rotatable Bonds
3
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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