Molecule

ID:119032

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆O₃
Molecular Mass
172.22154
Exact Mass
172.10994437
Charge
0
InChI
InChI=1S/C9H16O3/c1-6(2)8(9(11)12)5-4-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKey
GBNBHMJSMSODSZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CCC(C(=O)O)C(C)C
Isomeric Smiles
C(=O)(C(CCC(=O)C)C(C)C)O
Calculated Properties
JChem
Acid pKa
4.710841
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7965241
LogD (pH = 7.4)
-0.9811677
Log P
1.6502852
Molar Refractivity
45.4132
Polarizability
17.917889
Polar Surface Area
54.37
Rotatable Bonds
5
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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