Molecule

ID:61049

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-8-4-3-5-10(6-8)16-13-14-7-11(12(17)18)9(2)15-13/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKey
MNELOJHAFJOQMO-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)Nc1ncc(c(n1)C)C(=O)O
Isomeric Smiles
c1(c(nc(nc1)Nc1cc(ccc1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7343237
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.69117445
LogD (pH = 7.4)
-0.82645506
Log P
2.4708216
Molar Refractivity
68.0434
Polarizability
25.14125
Polar Surface Area
75.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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