Molecule

ID:124215

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃Cl₂N₃O
Molecular Mass
238.11432
Exact Mass
237.04356741
Charge
0
InChI
InChI=1S/C8H11N3O.2ClH/c9-4-3-8(12)11-7-2-1-5-10-6-7;;/h1-2,5-6H,3-4,9H2,(H,11,12);2*1H
InChIKey
XVJLSSKZHKUJQH-UHFFFAOYSA-N
Canonic Smiles
NCCC(=O)Nc1cccnc1.Cl.Cl
Isomeric Smiles
C(=O)(Nc1cnccc1)CCN.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.673655
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.6564605
LogD (pH = 7.4)
-2.4053948
Log P
-0.69383335
Molar Refractivity
46.8232
Polarizability
17.679134
Polar Surface Area
68.01
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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