Molecule

ID:62824

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁Cl₂N₃O
Molecular Mass
282.20994
Exact Mass
281.10616767
Charge
0
InChI
InChI=1S/C11H19N3O.2ClH/c1-14-10(4-6-15)7-11(13-14)9-3-2-5-12-8-9;;/h7,9,12,15H,2-6,8H2,1H3;2*1H
InChIKey
HGAUANXBWMFESN-UHFFFAOYSA-N
Canonic Smiles
OCCc1cc(nn1C)C1CCCNC1.Cl.Cl
Isomeric Smiles
n1n(c(cc1C1CNCCC1)CCO)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.861133
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.1887562
LogD (pH = 7.4)
-2.2192783
Log P
0.0045724856
Molar Refractivity
71.3893
Polarizability
23.04469
Polar Surface Area
50.08
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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