Molecule

ID:18852

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₃
Molecular Mass
158.19496
Exact Mass
158.09429431
Charge
0
InChI
InChI=1S/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)
InChIKey
AADJJWDBCQRALD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1(O)CCCCC1
Isomeric Smiles
C(C(=O)O)C1(O)CCCCC1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.80
LogD (pH = 5.5)
-0.02
Log P
0.92
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.61
Polar Surface Area
57.53
Polarizability
16.56
Molar Refractivity
39.95
LOG S
-0.97
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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