Molecule

ID:59592

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄
Molecular Mass
200.23978
Exact Mass
200.1061964
Charge
0
InChI
InChI=1S/C11H12N4/c1-2-5-12-8(3-1)10-11-9(4-6-13-10)14-7-15-11/h1-3,5,7,10,13H,4,6H2,(H,14,15)
InChIKey
QAGHLLMJFGLYIP-UHFFFAOYSA-N
Canonic Smiles
c1ccc(nc1)C1NCCc2c1[nH]cn2
Isomeric Smiles
c12C(NCCc1nc[nH]2)c1ncccc1
Calculated Properties
JChem
Acid pKa
13.525936
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0645273
LogD (pH = 7.4)
0.1175443
Log P
0.20306654
Molar Refractivity
56.5489
Polarizability
22.0742
Polar Surface Area
53.6
Rotatable Bonds
1
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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