Molecule

ID:113244

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO
Molecular Mass
235.28052
Exact Mass
235.09971404
Charge
0
InChI
InChI=1S/C16H13NO/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-11,16,18H
InChIKey
XTNQTRGVYBQXLK-UHFFFAOYSA-N
Canonic Smiles
OC(c1nccc2c1cccc2)c1ccccc1
Isomeric Smiles
c1(C(c2ccccc2)O)c2c(ccn1)cccc2
Calculated Properties
JChem
Acid pKa
13.236997
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9584045
LogD (pH = 7.4)
2.9951108
Log P
2.9956017
Molar Refractivity
71.0029
Polarizability
29.08699
Polar Surface Area
33.12
Rotatable Bonds
2
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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