Molecule

ID:1785

General Information
Structure
Molecular Formula
C₁₆H₁₂O₅
Molecular Mass
284.26348
Exact Mass
284.06847348
Charge
0
InChI
InChI=1S/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)
InChIKey
IXLRLZOYKJERRA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc2c(c1O)C(=O)c1c(C2)cccc1O
Isomeric Smiles
c1cc2c(c(c1)O)C(=O)c1c(C2)ccc(c1O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4083364
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.8021297
LogD (pH = 7.4)
0.47818792
Log P
3.8817647
Molar Refractivity
75.5821
Polarizability
28.44727
Polar Surface Area
94.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.81
LOG S
-3.48
Solubility (Water)
9.48e-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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