Molecule

ID:5474

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₆O₇P₂
Molecular Mass
450.443162
Exact Mass
450.19362675
Charge
0
InChI
InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11-,19-13+,20-15+
InChIKey
OINNEUNVOZHBOX-KGODAQDXSA-N
Canonic Smiles
C/C(=C\CC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C)/CC/C=C(\CCC=C(C)C)/C
Isomeric Smiles
CC(=CCC/C(=C\CC/C(=C/CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C)/C)/C)C
Calculated Properties
JChem
Acid pKa
1.7472187
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.8583144
LogD (pH = 7.4)
0.23220448
Log P
5.2764473
Molar Refractivity
120.5331
Polarizability
45.936985
Polar Surface Area
113.29
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.57
LOG S
-4.99
Solubility (Water)
4.63e-03 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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