Molecule

ID:1622

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀O₆
Molecular Mass
286.2363
Exact Mass
286.04773804
Charge
0
InChI
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
InChIKey
IYRMWMYZSQPJKC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
Isomeric Smiles
c1c(c2c(cc1O)oc(c(c2=O)O)c1ccc(cc1)O)O
Calculated Properties
JChem
Acid pKa
6.3798757
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.4062753
LogD (pH = 7.4)
1.3064047
Log P
2.4598649
Molar Refractivity
74.8813
Polarizability
27.760374
Polar Surface Area
107.22
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.99
LOG S
-3.21
Solubility (Water)
1.78e-01 g/l
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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