Molecule

ID:9929

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO
Molecular Mass
223.26982
Exact Mass
223.09971404
Charge
0
InChI
InChI=1S/C15H13NO/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14/h1-9H,10,12H2
InChIKey
QKEYZRVDFZDOEP-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)OCc1ccccc1
Isomeric Smiles
c1c(ccc(c1)CC#N)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.222433
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2357447
LogD (pH = 7.4)
3.2357447
Log P
3.2357447
Molar Refractivity
67.4207
Polarizability
25.979801
Polar Surface Area
33.02
Rotatable Bonds
4
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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