Molecule

ID:120866

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O
Molecular Mass
216.23918
Exact Mass
216.10111102
Charge
0
InChI
InChI=1S/C11H12N4O/c1-13-11(16)9-6-8(12)2-3-10(9)15-5-4-14-7-15/h2-7H,12H2,1H3,(H,13,16)
InChIKey
IYLZZAQHAPUCEZ-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1cc(N)ccc1n1cncc1
Isomeric Smiles
c1(c(n2cncc2)ccc(c1)N)C(=O)NC
Calculated Properties
JChem
Acid pKa
15.251975
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2859148
LogD (pH = 7.4)
-0.6624736
Log P
-0.6247
Molar Refractivity
72.6819
Polarizability
23.225777
Polar Surface Area
72.94
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
Molecule Details
References
Bioactivity
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