Molecule

ID:123726

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₃
Molecular Mass
262.26456
Exact Mass
262.10659033
Charge
0
InChI
InChI=1S/C12H14N4O3/c1-19-9-4-2-8(3-5-9)13-7-11-14-10(15-16-11)6-12(17)18/h2-5,13H,6-7H2,1H3,(H,17,18)(H,14,15,16)
InChIKey
PDCOGMNXXGLUNO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NCc1n[nH]c(n1)CC(=O)O
Isomeric Smiles
n1c([nH]nc1CNc1ccc(cc1)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.8146794
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.7336061
LogD (pH = 7.4)
-2.2004907
Log P
0.23540625
Molar Refractivity
70.4846
Polarizability
25.613356
Polar Surface Area
100.13
Rotatable Bonds
6
Lipinski's Rule of Five
true
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
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References
Bioactivity
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