Molecule

ID:5538

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆O₃
Molecular Mass
160.21084
Exact Mass
160.10994437
Charge
0
InChI
InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKey
JKRDADVRIYVCCY-ZETCQYMHSA-N
Canonic Smiles
CCCCCC[C@@H](C(=O)O)O
Isomeric Smiles
CCCCCC[C@H](O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.422499
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7181065
LogD (pH = 7.4)
-1.0415888
Log P
1.8289676
Molar Refractivity
41.7678
Polarizability
16.627449
Polar Surface Area
57.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.8
LOG S
-1.16
Solubility (Water)
1.12e+01 g/l
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
References
Bioactivity
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