Molecule

ID:124661

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉Cl₂N₃
Molecular Mass
276.20536
Exact Mass
275.09560298
Charge
0
InChI
InChI=1S/C12H17N3.2ClH/c1-9(2)15-11-7-5-4-6-10(11)14-12(15)8-13-3;;/h4-7,9,13H,8H2,1-3H3;2*1H
InChIKey
KFLYIJFDQRNSAZ-UHFFFAOYSA-N
Canonic Smiles
CNCc1nc2c(n1C(C)C)cccc2.Cl.Cl
Isomeric Smiles
c1(n(c2c(n1)cccc2)C(C)C)CNC.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.73587584
LogD (pH = 7.4)
0.98763514
Log P
1.8880783
Molar Refractivity
61.6076
Polarizability
25.363695
Polar Surface Area
29.85
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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