Molecule

ID:78217

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃
Molecular Mass
197.23584
Exact Mass
197.09529737
Charge
0
InChI
InChI=1S/C12H11N3/c13-8-11-5-3-7-15(11)9-10-4-1-2-6-12(10)14/h1-7H,9,14H2
InChIKey
ZTMGGRNZVCPMAZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccn1Cc1ccccc1N
Isomeric Smiles
n1(cccc1C#N)Cc1c(cccc1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9381745
LogD (pH = 7.4)
1.9483196
Log P
1.9484504
Molar Refractivity
60.6256
Polarizability
22.37252
Polar Surface Area
54.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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