Molecule

ID:6028

General Information
Structure
Molecular Formula
C₇H₈NO₅P
Molecular Mass
217.115881
Exact Mass
217.01400899
Charge
0
InChI
InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)
InChIKey
VJPXTXIEAOSJBR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)O[P@](=O)(O)C
Isomeric Smiles
c1(ccc(cc1)[N+](=O)[O-])O[P@@](=O)(C)O
Calculated Properties
JChem
Acid pKa
1.8720163
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3379121
LogD (pH = 7.4)
-1.3577569
Log P
0.9478061
Molar Refractivity
48.7626
Polarizability
18.648249
Polar Surface Area
92.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.8
LOG S
-2.11
Solubility (Water)
1.69e+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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