Molecule

ID:4536

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁O₆P
Molecular Mass
210.121701
Exact Mass
210.0293247
Charge
0
InChI
InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-
InChIKey
HEBDCWKDNSCZMW-XQRVVYSFSA-N
Canonic Smiles
CCCC(=O)/C(=C/OP(=O)(O)O)/O
Isomeric Smiles
CCCC(=O)/C(=C/OP(=O)(O)O)/O
Calculated Properties
JChem
Acid pKa
1.364788
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.1751883
LogD (pH = 7.4)
-3.1907828
Log P
0.24474204
Molar Refractivity
44.8884
Polarizability
17.427624
Polar Surface Area
104.06
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.29
LOG S
-1.41
Solubility (Water)
8.11e+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
No Data Available
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Molecule Details
References
Bioactivity
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