Molecule

ID:601

General Information
Structure
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Molecular Formula
CH₄Cl₂O₆P₂
Molecular Mass
244.892382
Exact Mass
243.88601647
Charge
0
InChI
InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)
InChIKey
ACSIXWWBWUQEHA-UHFFFAOYSA-N
Canonic Smiles
ClC(P(=O)(O)O)(P(=O)(O)O)Cl
Isomeric Smiles
ClC(Cl)(P(=O)(O)O)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.6193091
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-4.6775923
LogD (pH = 7.4)
-5.0399384
Log P
-0.06669456
Molar Refractivity
38.2136
Polarizability
15.668829
Polar Surface Area
115.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.16
LOG S
-1.52
Solubility (Water)
7.47e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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