Molecule

ID:3982

General Information
Structure
Molecular Formula
C₁₉H₁₂O₆
Molecular Mass
336.29498
Exact Mass
336.0633881
Charge
0
InChI
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+
InChIKey
HIZKPJUTKKJDGA-BETUJISGSA-N
Canonic Smiles
O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]1C(=O)Oc2c(C1=O)cccc2
Isomeric Smiles
O1c2c(C(=O)[C@@H](C[C@@H]3C(=O)Oc4c(cccc4)C3=O)C1=O)cccc2
Calculated Properties
JChem
Acid pKa
3.0144846
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.7122947
LogD (pH = 7.4)
-1.2775298
Log P
2.685135
Molar Refractivity
85.333
Polarizability
33.009678
Polar Surface Area
86.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.37
LOG S
-3.7
Solubility (Water)
6.73e-02 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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