Molecule

ID:6056

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₄
Molecular Mass
219.19346
Exact Mass
219.05315777
Charge
0
InChI
InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H
InChIKey
RYGSNHBTZDYVSS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(O)cc(cc1O)O)n1cccc1
Isomeric Smiles
n1(cccc1)C(=O)c1c(cc(cc1O)O)O
Calculated Properties
JChem
Acid pKa
7.6644073
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.3134767
LogD (pH = 7.4)
1.125082
Log P
1.3164175
Molar Refractivity
56.7003
Polarizability
21.36061
Polar Surface Area
82.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.08
LOG S
-1.83
Solubility (Water)
3.24e+00 g/l
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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