Molecule

ID:12804

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂
Molecular Mass
248.32234
Exact Mass
248.13134852
Charge
0
InChI
InChI=1S/C17H16N2/c1-2-7-16-14(4-1)13-5-3-6-15(13)17(19-16)12-8-10-18-11-9-12/h1-5,7-11,13,15,17,19H,6H2
InChIKey
XMUOAVOTTRCNEM-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)C1Nc2ccccc2C2C1CC=C2
Isomeric Smiles
c1nccc(c1)C1Nc2c(C3C1CC=C3)cccc2
Calculated Properties
JChem
Acid pKa
18.774122
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.658198
LogD (pH = 7.4)
2.766346
Log P
2.767962
Molar Refractivity
79.2239
Polarizability
29.551027
Polar Surface Area
24.92
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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