Molecule

ID:10448

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄O₃
Molecular Mass
146.18426
Exact Mass
146.09429431
Charge
0
InChI
InChI=1S/C7H14O3/c1-7(2,3)10-5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey
KXZYUJNAHMNZBA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCOC(C)(C)C
Isomeric Smiles
CC(OCCC(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
4.769215
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.089372225
LogD (pH = 7.4)
-1.6866503
Log P
0.89350516
Molar Refractivity
37.6021
Polarizability
14.867777
Polar Surface Area
46.53
Rotatable Bonds
4
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
References
Bioactivity
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