Molecule

ID:87151

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O₃
Molecular Mass
170.20566
Exact Mass
170.09429431
Charge
0
InChI
InChI=1S/C9H14O3/c1-3-11-9(10)8-5-4-6-12-7(8)2/h3-6H2,1-2H3
InChIKey
BWVSWJMSYLYIJA-UHFFFAOYSA-N
Canonic Smiles
CC1=C(CCCO1)C(=O)OCC
Isomeric Smiles
O1C(=C(C(=O)OCC)CCC1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2303232
LogD (pH = 7.4)
1.2303232
Log P
1.2303232
Molar Refractivity
46.5836
Polarizability
17.8112
Polar Surface Area
35.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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References
Bioactivity
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