Molecule

ID:3992

General Information
Structure
MolImage
Molecular Formula
C₇H₈NO₅P
Molecular Mass
217.115881
Exact Mass
217.01400899
Charge
0
InChI
InChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
InChIKey
ROSWJUKEABEPFJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncccc1CP(=O)(O)O
Isomeric Smiles
OC(=O)c1ncccc1CP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.7970671
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.8984666
LogD (pH = 7.4)
-6.3686976
Log P
-2.312275
Molar Refractivity
46.6417
Polarizability
18.0634
Polar Surface Area
107.72
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.7
LOG S
-1.26
Solubility (Water)
1.19e+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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