Molecule

ID:4585

General Information
Structure
MolImage
Molecular Formula
C₉H₂₂O₇P₂
Molecular Mass
304.214302
Exact Mass
304.0840763
Charge
0
InChI
InChI=1S/C9H22O7P2/c1-2-3-4-5-6-7-8-9(10,17(11,12)13)18(14,15)16/h10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKey
COHUUYPEYRMWTH-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric Smiles
CCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
Calculated Properties
JChem
Acid pKa
0.6912523
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.803531
LogD (pH = 7.4)
-4.1272554
Log P
0.8053532
Molar Refractivity
66.7926
Polarizability
26.622293
Polar Surface Area
135.29
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.7
LOG S
-1.57
Solubility (Water)
8.20e+00 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
Molecule Details
References
Bioactivity
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