Molecule

ID:69948

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄O₆
Molecular Mass
372.41166
Exact Mass
372.15728849
Charge
0
InChI
InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-5,7-9,11-12,15,19,24-25H,6,10,13H2,1-2H3/b7-3+,8-4+
InChIKey
HZSBKDOTUYISNN-FCXRPNKRSA-N
Canonic Smiles
COC1=CC(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)CCC1O
Isomeric Smiles
OC1CCC(C=C1OC)/C=C/C(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1
Calculated Properties
JChem
Acid pKa
9.235901
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.8199933
LogD (pH = 7.4)
2.8137865
Log P
2.820073
Molar Refractivity
105.6975
Polarizability
39.323498
Polar Surface Area
93.06
Rotatable Bonds
8
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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