Molecule

ID:91371

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃
Molecular Mass
197.66468
Exact Mass
197.07197508
Charge
0
InChI
InChI=1S/C9H11N3.ClH/c10-5-6-12-7-11-8-3-1-2-4-9(8)12;/h1-4,7H,5-6,10H2;1H
InChIKey
GYTKAIRYCATWLS-UHFFFAOYSA-N
Canonic Smiles
NCCn1cnc2c1cccc2.Cl
Isomeric Smiles
n1(cnc2ccccc12)CCN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.616836
LogD (pH = 7.4)
-1.5353575
Log P
0.68619627
Molar Refractivity
47.815
Polarizability
19.824724
Polar Surface Area
43.84
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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