Molecule

ID:59541

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₅
Molecular Mass
302.32182
Exact Mass
302.11542368
Charge
0
InChI
InChI=1S/C17H18O5/c1-10(2)9-21-12-4-5-13-11(3)14(6-7-16(18)19)17(20)22-15(13)8-12/h4-5,8H,1,6-7,9H2,2-3H3,(H,18,19)
InChIKey
XJFSMFFDJCUAEY-UHFFFAOYSA-N
Canonic Smiles
CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)O
Isomeric Smiles
c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6512063
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0182042
LogD (pH = 7.4)
-0.4603373
Log P
2.86414
Molar Refractivity
80.963
Polarizability
31.393536
Polar Surface Area
72.83
Rotatable Bonds
6
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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