Molecule

ID:2714

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈O₃
Molecular Mass
292.41312
Exact Mass
292.20384476
Charge
0
InChI
InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3+/t15-,16+/m1/s1
InChIKey
PMTMAFAPLCGXGK-JLSIVADVSA-N
Canonic Smiles
CC/C=C/C[C@H]1[C@H](CCCCCCCC(=O)O)C=CC1=O
Isomeric Smiles
CC/C=C/C[C@H]1[C@H](CCCCCCCC(=O)O)C=CC1=O
Calculated Properties
JChem
Acid pKa
4.7845836
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.288313
LogD (pH = 7.4)
2.5130265
Log P
5.0795465
Molar Refractivity
87.2558
Polarizability
33.251522
Polar Surface Area
54.37
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.09
LOG S
-4.96
Solubility (Water)
3.22e-03 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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