Molecule
ID:120076
General Information
Molecular Formula
C₁₃H₁₈O₄
Molecular Mass
238.27962
Exact Mass
238.12050906
Charge
0
InChI
InChI=1S/C13H18O4/c1-9(2)17-11-6-4-10(5-7-13(14)15)8-12(11)16-3/h4,6,8-9H,5,7H2,1-3H3,(H,14,15)
InChIKey
RLAQRGMUUSGHQC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCC(=O)O)ccc1OC(C)C
Isomeric Smiles
c1(c(cc(cc1)CCC(=O)O)OC)OC(C)C
Calculated Properties
JChem
Acid pKa
3.821263
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8319418
LogD (pH = 7.4)
-0.7388853
Log P
2.5136032
Molar Refractivity
64.0604
Polarizability
25.096153
Polar Surface Area
55.76
Rotatable Bonds
6
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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