Molecule

ID:3689

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄O₇
Molecular Mass
378.33166
Exact Mass
378.07395279
Charge
0
InChI
InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3
InChIKey
QHNJNOBWURJIEK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1=C(C)CC(=O)c2c1cc1c(c2O)C(=O)c2c(C1=O)cccc2O
Isomeric Smiles
COC(=O)C1=C(C)CC(=O)c2c(O)c3c(cc12)C(=O)c1cccc(O)c1C3=O
Calculated Properties
JChem
Acid pKa
6.299239
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
4.3399386
LogD (pH = 7.4)
3.263051
Log P
4.4039087
Molar Refractivity
99.5484
Polarizability
37.380753
Polar Surface Area
117.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.26
LOG S
-4.21
Solubility (Water)
2.33e-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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