Molecule

ID:3930

General Information
Structure
Molecular Formula
C₇H₁₁O₈P
Molecular Mass
254.131201
Exact Mass
254.01915394
Charge
0
InChI
InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m0/s1
InChIKey
QYOJSKGCWNAKGW-HCWXCVPCSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)CC(=C[C@@H]1OP(=O)(O)O)C(=O)O
Isomeric Smiles
O[C@H]1CC(=C[C@H](OP(=O)(O)O)[C@@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.3157644
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-5.590323
LogD (pH = 7.4)
-8.215488
Log P
-1.7636402
Molar Refractivity
49.8332
Polarizability
19.837679
Polar Surface Area
144.52
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.07
LOG S
-1.08
Solubility (Water)
2.10e+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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