Molecule

ID:85550

General Information
Structure
Molecular Formula
C₁₈H₁₈O₆
Molecular Mass
330.33192
Exact Mass
330.1103383
Charge
0
InChI
InChI=1S/C18H18O6/c1-6-3-4-8-7(2)9-10-12(16(21)23-14(10)19)18(8,5-6)13-11(9)15(20)24-17(13)22/h6,9-13H,3-5H2,1-2H3
InChIKey
RCLQIVSRMJYTOM-UHFFFAOYSA-N
Canonic Smiles
CC1CCC2=C(C)C3C4C(C2(C1)C1C(=O)OC(=O)C31)C(=O)OC4=O
Isomeric Smiles
O1C(=O)C2C34C(=C(C)C(C2C1=O)C1C3C(=O)OC1=O)CCC(C4)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.0743248
LogD (pH = 7.4)
1.0743248
Log P
1.0743248
Molar Refractivity
79.5539
Polarizability
31.798733
Polar Surface Area
86.74
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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