Molecule
ID:70834
General Information
Molecular Formula
C₁₄H₁₈O₃
Molecular Mass
234.29092
Exact Mass
234.12559444
Charge
0
InChI
InChI=1S/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3
InChIKey
FGMUSNHTKNGVQD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccccc1)(C1CCCC1)O
Isomeric Smiles
C(=O)(C(c1ccccc1)(O)C1CCCC1)OC
Calculated Properties
JChem
Acid pKa
11.5376835
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.787402
LogD (pH = 7.4)
2.7873707
Log P
2.7874022
Molar Refractivity
64.5816
Polarizability
25.70796
Polar Surface Area
46.53
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
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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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