Molecule

ID:25109

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃
Molecular Mass
175.23032
Exact Mass
175.11094743
Charge
0
InChI
InChI=1S/C10H13N3/c1-7-3-4-8-9(5-7)13-10(12-8)6-11-2/h3-5,11H,6H2,1-2H3,(H,12,13)
InChIKey
CPBXKMCOBFSSIA-UHFFFAOYSA-N
Canonic Smiles
CNCc1nc2c([nH]1)cc(cc2)C
Isomeric Smiles
n1c([nH]c2c1ccc(c2)C)CNC
Calculated Properties
JChem
Acid pKa
11.698674
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2210113
LogD (pH = 7.4)
0.5002043
Log P
1.4044406
Molar Refractivity
52.5847
Polarizability
21.671535
Polar Surface Area
40.71
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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