Molecule

ID:60885

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₅O
Molecular Mass
243.26452
Exact Mass
243.11201006
Charge
0
InChI
InChI=1S/C12H13N5O/c1-8-7-10(18)16-12(14-8)17-11(13)15-9-5-3-2-4-6-9/h2-7H,1H3,(H4,13,14,15,16,17,18)
InChIKey
JPYAJXKPGDZAIN-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1[nH]c(C)cc(=O)n1)Nc1ccccc1
Isomeric Smiles
c1(nc(=O)cc([nH]1)C)NC(=N)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
6.7057624
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.3360192
LogD (pH = 7.4)
-0.4416287
Log P
0.6658897
Molar Refractivity
80.8152
Polarizability
25.351896
Polar Surface Area
89.37
Rotatable Bonds
2
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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