Molecule

ID:6305

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂O₅
Molecular Mass
308.28488
Exact Mass
308.06847348
Charge
0
InChI
InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)
InChIKey
QPKYPOMZPFDBEZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(oc(c1C(=O)O)c1ccccc1)c1ccccc1
Isomeric Smiles
c1ccccc1c1oc(c(c1C(=O)O)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.3601346
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2074244
LogD (pH = 7.4)
-1.0247064
Log P
3.56311
Molar Refractivity
83.1112
Polarizability
33.76977
Polar Surface Area
87.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.39
LOG S
-3.98
Solubility (Water)
3.21e-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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