Molecule

ID:24137

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉Cl₂N₃O
Molecular Mass
292.20476
Exact Mass
291.0905176
Charge
0
InChI
InChI=1S/C12H17N3O.2ClH/c1-2-15-11-6-5-9(13)8-10(11)14-12(15)4-3-7-16;;/h5-6,8,16H,2-4,7,13H2,1H3;2*1H
InChIKey
RZNFQQPWAYFIMG-UHFFFAOYSA-N
Canonic Smiles
OCCCc1nc2c(n1CC)ccc(c2)N.Cl.Cl
Isomeric Smiles
c12n(c(nc1cc(cc2)N)CCCO)CC.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.95817
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.4894388
LogD (pH = 7.4)
0.5067536
Log P
0.84255266
Molar Refractivity
64.9115
Polarizability
25.451094
Polar Surface Area
64.07
Rotatable Bonds
4
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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