Molecule

ID:82860

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO
Molecular Mass
221.25394
Exact Mass
221.08406398
Charge
0
InChI
InChI=1S/C15H11NO/c17-16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-12,17H
InChIKey
KXYAPNJEVXAHOP-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1ccc(cc1)C#Cc1ccccc1
Isomeric Smiles
N(=C\c1ccc(cc1)C#Cc1ccccc1)/O
Calculated Properties
JChem
Acid pKa
8.07614
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.814885
LogD (pH = 7.4)
3.7335532
Log P
3.8162973
Molar Refractivity
64.3003
Polarizability
25.764645
Polar Surface Area
32.59
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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