Molecule

ID:25060

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃
Molecular Mass
209.67538
Exact Mass
209.07197508
Charge
0
InChI
InChI=1S/C10H12ClN3/c11-7-3-4-8-9(6-7)14-10(13-8)2-1-5-12/h3-4,6H,1-2,5,12H2,(H,13,14)
InChIKey
AUWKJRWGANKURK-UHFFFAOYSA-N
Canonic Smiles
NCCCc1nc2c([nH]1)ccc(c2)Cl
Isomeric Smiles
n1c2c([nH]c1CCCN)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
12.443171
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9678795
LogD (pH = 7.4)
-0.92157215
Log P
1.5881575
Molar Refractivity
57.0281
Polarizability
23.484539
Polar Surface Area
54.7
Rotatable Bonds
3
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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