Molecule

ID:30436

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉Cl₂N₃O
Molecular Mass
292.20476
Exact Mass
291.0905176
Charge
0
InChI
InChI=1S/C12H17N3O.2ClH/c1-8(16)3-6-12-14-10-7-9(13)4-5-11(10)15(12)2;;/h4-5,7-8,16H,3,6,13H2,1-2H3;2*1H
InChIKey
YAUBTVLZXWHUFO-UHFFFAOYSA-N
Canonic Smiles
CC(CCc1nc2c(n1C)ccc(c2)N)O.Cl.Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)C)CCC(O)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.647719
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.43398258
LogD (pH = 7.4)
0.5551717
Log P
0.9023198
Molar Refractivity
64.5817
Polarizability
25.451218
Polar Surface Area
64.07
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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