Molecule

ID:113356

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂NOP
Molecular Mass
241.224941
Exact Mass
241.06565064
Charge
0
InChI
InChI=1S/C14H12NOP/c15-11-12-17(16,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,12H2
InChIKey
WQRCIUPMYHQSNU-UHFFFAOYSA-N
Canonic Smiles
N#CCP(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)CC#N
Calculated Properties
JChem
Acid pKa
10.213341
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4527917
LogD (pH = 7.4)
2.4521365
Log P
2.4528
Molar Refractivity
68.3521
Polarizability
26.865038
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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