Molecule
ID:122100
General Information
Molecular Formula
C₁₉H₁₈O₅
Molecular Mass
326.34322
Exact Mass
326.11542368
Charge
0
InChI
InChI=1S/C19H18O5/c1-9-12-7-14-11-5-3-4-6-15(11)23-18(14)10(2)17(12)24-19(22)13(9)8-16(20)21/h7H,3-6,8H2,1-2H3,(H,20,21)
InChIKey
FWJCITRYQDXYPE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
Isomeric Smiles
c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(oc3c1CCCC3)c2C
Calculated Properties
JChem
Acid pKa
4.3043623
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2710629
LogD (pH = 7.4)
0.531711
Log P
3.4915242
Molar Refractivity
87.8501
Polarizability
34.36102
Polar Surface Area
76.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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