Molecule

ID:37045

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₂
Molecular Mass
255.27192
Exact Mass
255.10077667
Charge
0
InChI
InChI=1S/C14H13N3O2/c1-19-10-6-4-9(5-7-10)16-12-11-3-2-8-15-13(11)17-14(12)18/h2-8,12,16H,1H3,(H,15,17,18)
InChIKey
RJVXBLIULYXXLX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC1C(=O)Nc2c1cccn2
Isomeric Smiles
c1cnc2c(c1)C(C(=O)N2)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.47509
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5340532
LogD (pH = 7.4)
1.5404881
Log P
1.5406066
Molar Refractivity
73.5334
Polarizability
26.834084
Polar Surface Area
63.25
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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