Molecule

ID:15142

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-7-3-2-4-8(10-7)5-6-9(11)12/h2-4H,5-6H2,1H3,(H,11,12)
InChIKey
PJMIURVMDXNNSP-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)CCC(=O)O
Isomeric Smiles
c1(nc(ccc1)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.124777
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.66093594
LogD (pH = 7.4)
-2.1808867
Log P
-0.4567078
Molar Refractivity
43.9774
Polarizability
17.237854
Polar Surface Area
50.19
Rotatable Bonds
3
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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