Molecule

ID:2996

General Information
Structure
MolImage
Molecular Formula
C₈H₉O₆P
Molecular Mass
232.127221
Exact Mass
232.01367464
Charge
0
InChI
InChI=1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)
InChIKey
CGEZBCISRKFHLZ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1OP(=O)(O)O)C=O
Isomeric Smiles
c1ccc(c(c1C=O)OP(=O)(O)O)OC
Calculated Properties
JChem
Acid pKa
1.5911134
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8289279
LogD (pH = 7.4)
-2.6872303
Log P
0.5706464
Molar Refractivity
51.959
Polarizability
19.837484
Polar Surface Area
93.06
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.02
LOG S
-1.78
Solubility (Water)
3.87e+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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