Molecule

ID:43147

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇NO₂
Molecular Mass
185.17878
Exact Mass
185.04767847
Charge
0
InChI
InChI=1S/C11H7NO2/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7H,5H2
InChIKey
GCABLKFGYPIVFC-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cc2c(o1)cccc2
Isomeric Smiles
c1(oc2c(c1)cccc2)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
6.893761
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5430173
LogD (pH = 7.4)
0.9374523
Log P
1.5601952
Molar Refractivity
50.5028
Polarizability
20.130665
Polar Surface Area
54.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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