Molecule

ID:59611

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈O₅
Molecular Mass
290.31112
Exact Mass
290.11542368
Charge
0
InChI
InChI=1S/C16H18O5/c1-4-5-11-8-14(17)21-13-7-9(2)6-12(15(11)13)20-10(3)16(18)19/h6-8,10H,4-5H2,1-3H3,(H,18,19)
InChIKey
ITYIGANVZLOJTB-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)O)C
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)O)C)C)CCC
Calculated Properties
JChem
Acid pKa
3.5635157
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4438543
LogD (pH = 7.4)
0.018963147
Log P
3.3743892
Molar Refractivity
77.1155
Polarizability
29.731821
Polar Surface Area
72.83
Rotatable Bonds
5
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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