Molecule

ID:2619

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀O₆P₂
Molecular Mass
252.098222
Exact Mass
251.9952613
Charge
0
InChI
InChI=1S/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)
InChIKey
FRLTXWJJMCIUNT-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(C(P(=O)(O)O)c1ccccc1)O
Isomeric Smiles
OP(=O)(O)C(c1ccccc1)P(=O)(O)O
Calculated Properties
JChem
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-5.0866146
LogD (pH = 7.4)
-5.2590127
Log P
-0.49395093
Molar Refractivity
52.4496
Polarizability
20.848005
Polar Surface Area
115.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
Acid pKa
1.1344327
ALOGPS 2.1
Log P
0.03
LOG S
-1.48
Solubility (Water)
8.42e+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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