Molecule

ID:15069

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O₃
Molecular Mass
170.20566
Exact Mass
170.09429431
Charge
0
InChI
InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3
InChIKey
ZXYAWONOWHSQRU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCC(=O)CC1
Isomeric Smiles
C1(CCC(=O)CC1)C(=O)OCC
Calculated Properties
JChem
LogD (pH = 7.4)
1.21
LogD (pH = 5.5)
1.21
Log P
1.21
Rotatable Bonds
3
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-6.89
Polar Surface Area
43.37
Polarizability
18.20
Molar Refractivity
44.01
LOG S
-0.74
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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