Molecule

ID:52877

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O₄
Molecular Mass
186.20506
Exact Mass
186.08920893
Charge
0
InChI
InChI=1S/C9H14O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-
InChIKey
ZQJNPHCQABYENK-LJGSYFOKSA-N
Canonic Smiles
COC(=O)[C@@H]1CC[C@H](CC1)C(=O)O
Isomeric Smiles
[C@@H]1(CC[C@@H](CC1)C(=O)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
4.3090224
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.04269195
LogD (pH = 7.4)
-1.6976111
Log P
1.258795
Molar Refractivity
44.8549
Polarizability
17.947084
Polar Surface Area
63.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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