Molecule

ID:5352

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₄
Molecular Mass
286.32242
Exact Mass
286.12050906
Charge
0
InChI
InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
InChIKey
ICGRXHWXPCXIKM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCC1=C(C)C(=O)c2c(C1=O)cccc2
Isomeric Smiles
c1cc2c(cc1)C(=O)C(=C(C2=O)CCCCCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9882305
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6672357
LogD (pH = 7.4)
0.022238709
Log P
3.1880205
Molar Refractivity
79.5678
Polarizability
30.238995
Polar Surface Area
71.44
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.59
LOG S
-4.08
Solubility (Water)
2.37e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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