Molecule

ID:3829

General Information
Structure
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Molecular Formula
C₁₅H₁₀O₇
Molecular Mass
302.2357
Exact Mass
302.04265266
Charge
0
InChI
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKey
REFJWTPEDVJJIY-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
Isomeric Smiles
c1c(c2c(cc1O)oc(c(c2=O)O)c1ccc(c(c1)O)O)O
Calculated Properties
JChem
Acid pKa
6.3790317
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
2.1026077
LogD (pH = 7.4)
1.000175
Log P
2.1562994
Molar Refractivity
76.8622
Polarizability
28.418238
Polar Surface Area
127.45
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.81
LOG S
-3.06
Solubility (Water)
2.61e-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
No Data Available
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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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