Molecule

ID:5885

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈O₆
Molecular Mass
330.33192
Exact Mass
330.1103383
Charge
0
InChI
InChI=1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17+
InChIKey
XILHLKXLRFUQFI-QLPKVWCKSA-N
Canonic Smiles
COc1cc(C)c2c(c1)c(C(=O)O[C@@H]1[C@@H](O)C=C[C@H]1O)c(cc2)O
Isomeric Smiles
c1c2c(ccc(c2C(=O)O[C@H]2[C@@H](C=C[C@@H]2O)O)O)c(cc1OC)C
Calculated Properties
JChem
Acid pKa
9.503171
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.8231294
LogD (pH = 7.4)
2.8197885
Log P
2.8231723
Molar Refractivity
87.9636
Polarizability
34.782658
Polar Surface Area
96.22
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.0
LOG S
-2.99
Solubility (Water)
3.37e-01 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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