Molecule

ID:128693

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆O₃
Molecular Mass
326.42934
Exact Mass
326.18819469
Charge
0
InChI
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
InChIKey
QUAMTGJKVDWJEQ-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCOc1ccc(c(c1)O)C(=O)c1ccccc1
Isomeric Smiles
O=C(c1ccc(OCCCCCCCC)cc1O)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.068695
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.712057
LogD (pH = 7.4)
6.233082
Log P
6.723536
Molar Refractivity
97.3552
Polarizability
38.005993
Polar Surface Area
46.53
Rotatable Bonds
10
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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