Molecule
ID:44802
General Information
Molecular Formula
C₇H₁₂O₃
Molecular Mass
144.16838
Exact Mass
144.07864424
Charge
0
InChI
InChI=1S/C7H12O3/c8-4-2-1-3-7-9-5-6-10-7/h4,7H,1-3,5-6H2
InChIKey
NEROWICBJPSXRB-UHFFFAOYSA-N
Canonic Smiles
O=CCCCC1OCCO1
Isomeric Smiles
C1(OCCO1)CCCC=O
Calculated Properties
JChem
Acid pKa
14.861147
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.29283524
LogD (pH = 7.4)
0.29283524
Log P
0.29283524
Molar Refractivity
36.1496
Polarizability
14.39813
Polar Surface Area
35.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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