Molecule

ID:6266

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈O₄
Molecular Mass
310.34382
Exact Mass
310.12050906
Charge
0
InChI
InChI=1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3/t14-/m0/s1
InChIKey
CCPGCKQLIHGSCJ-AWEZNQCLSA-N
Canonic Smiles
CC[C@H](c1c(=O)oc2c(c1O)ccc(c2)OC)c1ccccc1
Isomeric Smiles
c1(c(=O)oc2c(c1O)ccc(c2)OC)[C@H](c1ccccc1)CC
Calculated Properties
JChem
Acid pKa
6.5436563
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.54011
LogD (pH = 7.4)
2.6693025
Log P
3.5776525
Molar Refractivity
88.1068
Polarizability
33.94225
Polar Surface Area
55.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.79
LOG S
-4.02
Solubility (Water)
2.96e-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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