Molecule

ID:120835

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄
Molecular Mass
196.20802
Exact Mass
196.07489628
Charge
0
InChI
InChI=1S/C11H8N4/c1-3-8(7-12-5-1)10-14-9-4-2-6-13-11(9)15-10/h1-7H,(H,13,14,15)
InChIKey
NBPQDODRGWLFQS-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)c1nc2c([nH]1)nccc2
Isomeric Smiles
c1([nH]c2c(n1)cccn2)c1cnccc1
Calculated Properties
JChem
Acid pKa
11.079827
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2013533
LogD (pH = 7.4)
1.2161046
Log P
1.2163914
Molar Refractivity
65.7089
Polarizability
22.480804
Polar Surface Area
54.46
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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