Molecule

ID:6251

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₃
Molecular Mass
316.43452
Exact Mass
316.20384476
Charge
0
InChI
InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1
InChIKey
YUTXECPABXNXPU-DJJJIMSYSA-N
Canonic Smiles
OC(=O)CCC(=O)c1cc2[C@@H](C(C)C)[C@@H](C(c2cc1C)(C)C)C
Isomeric Smiles
c1(cc2c(cc1C(=O)CCC(=O)O)[C@H]([C@@H](C2(C)C)C)C(C)C)C
Calculated Properties
JChem
Acid pKa
3.926835
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1897147
LogD (pH = 7.4)
1.5700346
Log P
4.769555
Molar Refractivity
92.547
Polarizability
35.705536
Polar Surface Area
54.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.56
LOG S
-5.55
Solubility (Water)
8.98e-04 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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