Molecule

ID:3142

General Information
Structure
Molecular Formula
C₂₆H₂₈O₃
Molecular Mass
388.49872
Exact Mass
388.20384476
Charge
0
InChI
InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1
InChIKey
AYAJZQYENGWICE-QHCPKHFHSA-N
Canonic Smiles
O[C@@H](c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
Isomeric Smiles
CC1(C)CCC(C)(C)c2c1ccc(c2)[C@@H](O)c1cc2c(cc1)cc(cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9892943
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.7438197
LogD (pH = 7.4)
3.098404
Log P
6.2635827
Molar Refractivity
116.3927
Polarizability
46.094112
Polar Surface Area
57.53
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.25
LOG S
-6.42
Solubility (Water)
1.49e-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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