Molecule

ID:77173

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂
Molecular Mass
187.19466
Exact Mass
187.06332853
Charge
0
InChI
InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)6-10(7-12)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
VSMAAVBAABUVMQ-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C/c1ccc(cc1)C)/C(=O)O
Isomeric Smiles
OC(=O)/C(=C\c1ccc(cc1)C)/C#N
Calculated Properties
JChem
Acid pKa
2.190907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6432665
LogD (pH = 7.4)
-1.0591161
Log P
2.4613662
Molar Refractivity
53.1547
Polarizability
19.641285
Polar Surface Area
61.09
Rotatable Bonds
2
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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