Molecule

ID:91035

General Information
Structure
Molecular Formula
C₂₁H₃₃IO₂
Molecular Mass
444.38999
Exact Mass
444.1525283
Charge
0
InChI
InChI=1S/C21H33IO2/c22-20-17-15-19(16-18-20)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(23)24/h15-18H,1-14H2,(H,23,24)
InChIKey
YAONEUNUMVOKNQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCCCCCCCCCCc1ccc(cc1)I
Isomeric Smiles
OC(=O)CCCCCCCCCCCCCCc1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
4.9520197
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
7.6635256
LogD (pH = 7.4)
5.904391
Log P
8.319331
Molar Refractivity
110.5411
Polarizability
43.352856
Polar Surface Area
37.3
Rotatable Bonds
15
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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