Molecule

ID:62792

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₂N₃O
Molecular Mass
278.17818
Exact Mass
277.07486754
Charge
0
InChI
InChI=1S/C11H15N3O.2ClH/c12-11(15)9-3-4-10(14-7-9)8-2-1-5-13-6-8;;/h3-4,7-8,13H,1-2,5-6H2,(H2,12,15);2*1H
InChIKey
KRGCIMVKZMUWMJ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(nc1)C1CCCNC1.Cl.Cl
Isomeric Smiles
c1(C(=O)N)cnc(C2CNCCC2)cc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.59996
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.1985884
LogD (pH = 7.4)
-2.2469068
Log P
-0.0029308
Molar Refractivity
57.8486
Polarizability
22.191307
Polar Surface Area
68.01
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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