Molecule

ID:124356

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃Cl₂N₃O
Molecular Mass
238.11432
Exact Mass
237.04356741
Charge
0
InChI
InChI=1S/C8H11N3O.2ClH/c9-5-4-8(12)11-7-3-1-2-6-10-7;;/h1-3,6H,4-5,9H2,(H,10,11,12);2*1H
InChIKey
JUDNGRBRIVIGQJ-UHFFFAOYSA-N
Canonic Smiles
NCCC(=O)Nc1ccccn1.Cl.Cl
Isomeric Smiles
N(C(=O)CCN)c1ncccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.082897
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.0477974
LogD (pH = 7.4)
-1.8107102
Log P
-0.09937582
Molar Refractivity
47.1367
Polarizability
17.68174
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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