Molecule

ID:43964

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO
Molecular Mass
221.25394
Exact Mass
221.08406398
Charge
0
InChI
InChI=1S/C15H11NO/c16-11-10-15(17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10H2
InChIKey
BZAJCNCPXHAXBZ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccc(cc1)c1ccccc1
Isomeric Smiles
c1ccccc1c1ccc(cc1)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
13.046934
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.128296
LogD (pH = 7.4)
3.128295
Log P
3.128296
Molar Refractivity
66.9204
Polarizability
26.762644
Polar Surface Area
40.86
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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