Molecule

ID:127854

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀O₆
Molecular Mass
298.247
Exact Mass
298.04773804
Charge
0
InChI
InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2
InChIKey
NUGRQNBDTZWXTP-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OCO1
Isomeric Smiles
C1Oc2c(O1)c(c1c(c2)occ(c1=O)c1ccc(cc1)O)O
Calculated Properties
JChem
Acid pKa
8.6498375
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.003366
LogD (pH = 7.4)
2.9797719
Log P
3.0036712
Molar Refractivity
75.4689
Polarizability
29.005255
Polar Surface Area
85.22
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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