Molecule

ID:33881

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₄
Molecular Mass
236.22398
Exact Mass
236.07970687
Charge
0
InChI
InChI=1S/C9H10N2.C2H2O4/c10-6-7-1-2-9-8(5-7)3-4-11-9;3-1(4)2(5)6/h1-5,11H,6,10H2;(H,3,4)(H,5,6)
InChIKey
YOEDMMDVJVTJLB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCc1ccc2c(c1)cc[nH]2
Isomeric Smiles
c12c([nH]cc1)ccc(c2)CN.C(=O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
16.408659
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-1.7805681
LogD (pH = 7.4)
-0.77186704
Log P
1.1977762
Molar Refractivity
45.6179
Polarizability
19.00787
Polar Surface Area
41.81
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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