Molecule

ID:67533

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO
Molecular Mass
171.19526
Exact Mass
171.06841391
Charge
0
InChI
InChI=1S/C11H9NO/c12-7-8-4-5-10-9(6-8)2-1-3-11(10)13/h4-6H,1-3H2
InChIKey
FGWRKZJKRYCDOF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)CCCC2=O
Isomeric Smiles
C1(=O)CCCc2cc(ccc12)C#N
Calculated Properties
JChem
Acid pKa
16.54784
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1372209
LogD (pH = 7.4)
2.1372209
Log P
2.1372209
Molar Refractivity
50.0483
Polarizability
18.842714
Polar Surface Area
40.86
Rotatable Bonds
0
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
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References
Bioactivity
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