Molecule

ID:70580

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₂
Molecular Mass
128.16898
Exact Mass
128.08372962
Charge
0
InChI
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKey
NZNMSOFKMUBTKW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCC1
Isomeric Smiles
C1(CCCCC1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.65
LogD (pH = 5.5)
1.13
Log P
1.89
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.82
Polar Surface Area
37.30
Polarizability
13.90
Molar Refractivity
33.85
LOG S
-1.74
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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