Molecule

ID:15531

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃
Molecular Mass
145.16128
Exact Mass
145.06399724
Charge
0
InChI
InChI=1S/C8H7N3/c1-3-9-4-2-7(1)8-5-10-11-6-8/h1-6H,(H,10,11)
InChIKey
TZDKFMFJVGNYLS-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)c1c[nH]nc1
Isomeric Smiles
c1cc(ccn1)c1cn[nH]c1
Calculated Properties
JChem
Acid pKa
14.489323
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.67436963
LogD (pH = 7.4)
0.70655274
Log P
0.70698273
Molar Refractivity
42.7247
Polarizability
17.218258
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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