Molecule

ID:78091

General Information
Structure
Molecular Formula
C₈H₇N₃
Molecular Mass
145.16128
Exact Mass
145.06399724
Charge
0
InChI
InChI=1S/C8H7N3/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-5H,9H2
InChIKey
SAAYZFAHJFPOHZ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2c1nccn2
Isomeric Smiles
n1ccnc2c(cccc12)N
Calculated Properties
JChem
Acid pKa
19.15117
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.46973634
LogD (pH = 7.4)
0.47014716
Log P
0.4701524
Molar Refractivity
42.1508
Polarizability
17.223307
Polar Surface Area
51.8
Rotatable Bonds
0
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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