Molecule

ID:3572

General Information
Structure
Molecular Formula
C₄H₉O₇P
Molecular Mass
200.083821
Exact Mass
200.00858926
Charge
0
InChI
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m0/s1
InChIKey
NGHMDNPXVRFFGS-IMJSIDKUSA-N
Canonic Smiles
O=C[C@@H]([C@H](COP(=O)(O)O)O)O
Isomeric Smiles
O[C@@H](COP(=O)(O)O)[C@@H](O)C=O
Calculated Properties
JChem
Acid pKa
1.4795916
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-4.8386726
LogD (pH = 7.4)
-5.7401433
Log P
-2.4312568
Molar Refractivity
36.2935
Polarizability
14.86296
Polar Surface Area
124.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.89
LOG S
-0.93
Solubility (Water)
2.37e+01 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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