Molecule
ID:67080
General Information
Molecular Formula
C₈H₇N₃
Molecular Mass
145.16128
Exact Mass
145.06399724
Charge
0
InChI
InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)
InChIKey
CZAAKPFIWJXPQT-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)cccc2
Isomeric Smiles
n1c(ncc2ccccc12)N
Calculated Properties
JChem
Acid pKa
16.871756
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2586461
LogD (pH = 7.4)
1.2747136
Log P
1.2749226
Molar Refractivity
43.4469
Polarizability
17.217072
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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