Molecule

ID:3827

General Information
Structure
MolImage
Molecular Formula
C₆H₆NO₆P
Molecular Mass
219.088701
Exact Mass
218.99327355
Charge
0
InChI
InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
InChIKey
XZKIHKMTEMTJQX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)OP(=O)(O)O
Isomeric Smiles
P(=O)(Oc1ccc(cc1)[N+](=O)[O-])(O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.16
LogD (pH = 5.5)
-1.43
Log P
0.96
Rotatable Bonds
3
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
1.77
Polar Surface Area
109.90
Polarizability
16.67
Molar Refractivity
45.23
LOG S
-1.25
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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