Molecule

ID:6338

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈O₄
Molecular Mass
310.34382
Exact Mass
310.12050906
Charge
0
InChI
InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m0/s1
InChIKey
ZUJMMGHIYSAEOU-SWLSCSKDSA-N
Canonic Smiles
C[C@@H](C[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O
Isomeric Smiles
c12c(c([C@H](C[C@H](C)O)c3ccccc3)c(=O)oc2cccc1)O
Calculated Properties
JChem
Acid pKa
6.4043856
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6642914
LogD (pH = 7.4)
1.6841329
Log P
2.71522
Molar Refractivity
87.9911
Polarizability
33.886383
Polar Surface Area
66.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.59
LOG S
-3.59
Solubility (Water)
8.06e-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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