Molecule

ID:85485

General Information
Structure
Molecular Formula
C₉H₁₈O₄
Molecular Mass
190.23682
Exact Mass
190.12050906
Charge
0
InChI
InChI=1S/C9H18O4/c10-6-4-2-1-3-5-7-13-8-9(11)12/h10H,1-8H2,(H,11,12)
InChIKey
RRNZRPBMWGZBGS-UHFFFAOYSA-N
Canonic Smiles
OCCCCCCCOCC(=O)O
Isomeric Smiles
O(CCCCCCCO)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.2258973
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4707485
LogD (pH = 7.4)
-2.1922104
Log P
0.82345915
Molar Refractivity
48.7024
Polarizability
19.191778
Polar Surface Area
66.76
Rotatable Bonds
9
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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