Molecule

ID:87429

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃
Molecular Mass
197.66468
Exact Mass
197.07197508
Charge
0
InChI
InChI=1S/C9H11N3.ClH/c1-12-9-4-7(5-10)2-3-8(9)6-11-12;/h2-4,6H,5,10H2,1H3;1H
InChIKey
ZMZQIKDKZAUBBK-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc2c1cc(CN)cc2.Cl
Isomeric Smiles
n1cc2ccc(cc2n1C)CN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.4283853
LogD (pH = 7.4)
-1.3926846
Log P
0.54575217
Molar Refractivity
59.7625
Polarizability
19.81491
Polar Surface Area
43.84
Rotatable Bonds
1
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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