Molecule

ID:31548

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉Cl₂N₃O
Molecular Mass
292.20476
Exact Mass
291.0905176
Charge
0
InChI
InChI=1S/C12H17N3O.2ClH/c1-2-12-14-10-8-9(13)4-5-11(10)15(12)6-3-7-16;;/h4-5,8,16H,2-3,6-7,13H2,1H3;2*1H
InChIKey
YEZRQZDVXHPPCM-UHFFFAOYSA-N
Canonic Smiles
OCCCn1c(CC)nc2c1ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)CCCO)CC.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.923066
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.4923319
LogD (pH = 7.4)
0.49014622
Log P
0.8477124
Molar Refractivity
64.7909
Polarizability
25.451143
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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