Molecule

ID:133357

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₂O₂
Molecular Mass
400.55248
Exact Mass
400.24023026
Charge
0
InChI
InChI=1S/C28H32O2/c29-26(30)14-9-7-5-3-1-2-4-6-8-11-21-15-16-24-18-17-22-12-10-13-23-19-20-25(21)28(24)27(22)23/h10,12-13,15-20H,1-9,11,14H2,(H,29,30)
InChIKey
JORFLUCVQONOPN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCCCCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1
Isomeric Smiles
c1cc2ccc3ccc(c4c3c2c(c1)cc4)CCCCCCCCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.9520197
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
7.711557
LogD (pH = 7.4)
5.9524217
Log P
8.367362
Molar Refractivity
124.0402
Polarizability
52.215553
Polar Surface Area
37.3
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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