Molecule

ID:59841

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈O₅
Molecular Mass
314.33252
Exact Mass
314.11542368
Charge
0
InChI
InChI=1S/C18H18O5/c1-9-10-5-12-13(18(2,3)4)8-22-14(12)7-15(10)23-17(21)11(9)6-16(19)20/h5,7-8H,6H2,1-4H3,(H,19,20)
InChIKey
BTIOCSFNKDFWPF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
Isomeric Smiles
c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.1094546
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.902088
LogD (pH = 7.4)
0.21383913
Log P
3.3068113
Molar Refractivity
83.9611
Polarizability
33.39782
Polar Surface Area
76.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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