Molecule
ID:79977
General Information
Molecular Formula
C₁₃H₁₁NO
Molecular Mass
197.23254
Exact Mass
197.08406398
Charge
0
InChI
InChI=1S/C13H11NO/c1-10(15)6-8-12-9-7-11-4-2-3-5-13(11)14-12/h2-9H,1H3
InChIKey
ZFAXBDTVRSPYNB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)/C=C/c1ccc2c(n1)cccc2
Isomeric Smiles
n1c(ccc2ccccc12)/C=C/C(=O)C
Calculated Properties
JChem
Acid pKa
19.41542
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8467224
LogD (pH = 7.4)
2.8568962
Log P
2.8570275
Molar Refractivity
60.0852
Polarizability
24.29424
Polar Surface Area
29.96
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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