Molecule

ID:52821

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃
Molecular Mass
169.18268
Exact Mass
169.06399724
Charge
0
InChI
InChI=1S/C10H7N3/c11-6-7-1-2-10-8(5-7)9(12)3-4-13-10/h1-5H,(H2,12,13)
InChIKey
ANDGDEKVTJNURV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)c(N)ccn2
Isomeric Smiles
c1(ccc2c(c1)c(ccn2)N)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.15774976
LogD (pH = 7.4)
0.51294464
Log P
1.1580707
Molar Refractivity
50.4013
Polarizability
19.942076
Polar Surface Area
62.7
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
No Data Available
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Molecule Details
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References
Bioactivity
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