Molecule

ID:115747

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄
Molecular Mass
198.2239
Exact Mass
198.09054634
Charge
0
InChI
InChI=1S/C11H10N4/c12-11-5-10(14-15-11)8-6-13-9-4-2-1-3-7(8)9/h1-6,13H,(H3,12,14,15)
InChIKey
KJDIPMWYSLNOSG-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(c1)c1c[nH]c2c1cccc2
Isomeric Smiles
c1(c2cc([nH]n2)N)c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
13.955356
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.6670146
LogD (pH = 7.4)
1.6695994
Log P
1.6696326
Molar Refractivity
59.5498
Polarizability
24.520905
Polar Surface Area
70.49
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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