Molecule

ID:9928

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO
Molecular Mass
223.26982
Exact Mass
223.09971404
Charge
0
InChI
InChI=1S/C15H13NO/c16-10-9-13-7-4-8-15(11-13)17-12-14-5-2-1-3-6-14/h1-8,11H,9,12H2
InChIKey
CKZFVIPFANUBDW-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccc(c1)OCc1ccccc1
Isomeric Smiles
O(c1cc(CC#N)ccc1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.954174
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
25.979834
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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