Molecule
ID:54023
General Information
Molecular Formula
C₈H₇N₃
Molecular Mass
145.16128
Exact Mass
145.06399724
Charge
0
InChI
InChI=1S/C8H7N3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H3,10,11)
InChIKey
LYULTZNQVUBBGE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)C(=N)N
Isomeric Smiles
c1c(cc(cc1)C(=N)N)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6652604
LogD (pH = 7.4)
-1.6358734
Log P
0.74981046
Molar Refractivity
53.4521
Polarizability
15.8475275
Polar Surface Area
73.66
Rotatable Bonds
1
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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