Molecule

ID:121183

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-6(2)5-7-3-4-8(10-7)9(11)12/h3-4,6,10H,5H2,1-2H3,(H,11,12)
InChIKey
ZEMWTLYTJPJRHS-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc([nH]1)C(=O)O)C
Isomeric Smiles
c1([nH]c(cc1)CC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6434205
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.23093224
LogD (pH = 7.4)
-1.2430043
Log P
2.0843854
Molar Refractivity
46.7738
Polarizability
17.663162
Polar Surface Area
53.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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