Molecule

ID:44906

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-12-6-3-5(8(10)11)4-9-7(6)13-2/h3-4H,1-2H3,(H,10,11)
InChIKey
DVPUSKADCOGLKP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cnc1OC)C(=O)O
Isomeric Smiles
c1(c(ncc(c1)C(=O)O)OC)OC
Calculated Properties
JChem
Acid pKa
3.7436159
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0673786
LogD (pH = 7.4)
-2.596395
Log P
0.6922713
Molar Refractivity
44.3972
Polarizability
16.911982
Polar Surface Area
68.65
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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