Molecule

ID:2246

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₅P-
Molecular Mass
225.114701
Exact Mass
224.99528492
Charge
-1
InChI
InChI=1S/C9H7O5P/c10-9(11)8(6-14-15(12)13)7-4-2-1-3-5-7/h1-6H,(H,10,11)/p-1/b8-6+
InChIKey
WSMRUPUEYOBWRC-SOFGYWHQSA-M
Canonic Smiles
[O-]C(=O)/C(=C/OP(=O)=O)/c1ccccc1
Isomeric Smiles
c1ccc(cc1)/C(=C\OP(=O)=O)/C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.0983777
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.5997963
LogD (pH = 7.4)
-1.8064629
Log P
1.7813
Molar Refractivity
63.0657
Polarizability
20.036106
Polar Surface Area
83.5
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.76
LOG S
-3.06
Solubility (Water)
2.10e-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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