Molecule

ID:3921

General Information
Structure
MolImage
Molecular Formula
C₄H₅Cl₂O₅P
Molecular Mass
234.959261
Exact Mass
233.92516525
Charge
0
InChI
InChI=1S/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)
InChIKey
IBGSKYLUHGAGLB-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)O)CP(=O)(O)O)Cl
Isomeric Smiles
OC(=O)C(=C(Cl)Cl)CP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.7147917
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.635051
LogD (pH = 7.4)
-6.0214543
Log P
-0.2089386
Molar Refractivity
52.8633
Polarizability
16.881805
Polar Surface Area
94.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.53
LOG S
-1.64
Solubility (Water)
5.36e+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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