Molecule

ID:69643

General Information
Structure
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4H,5-6H2,(H,12,13)
InChIKey
RHIGOXBTMPLABF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)CCC(=O)O
Isomeric Smiles
C(=O)(CCc1ccc(cc1)C#N)O
Calculated Properties
JChem
Acid pKa
3.3711736
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2034539
LogD (pH = 7.4)
-1.4983641
Log P
1.911659
Molar Refractivity
47.6882
Polarizability
18.197506
Polar Surface Area
61.09
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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