Molecule

ID:123095

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃
Molecular Mass
145.16128
Exact Mass
145.06399724
Charge
0
InChI
InChI=1S/C8H7N3/c1-4-9-5-2-7(1)8-3-6-10-11-8/h1-6H,(H,10,11)
InChIKey
FEBRHATXLQPYLJ-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)c1n[nH]cc1
Isomeric Smiles
n1c(cc[nH]1)c1ccncc1
Calculated Properties
JChem
Acid pKa
14.760998
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0823907
LogD (pH = 7.4)
1.0926996
Log P
1.092833
Molar Refractivity
42.3527
Polarizability
17.21813
Polar Surface Area
41.57
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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