Molecule

ID:122001

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅Cl₂N₃
Molecular Mass
248.1522
Exact Mass
247.06430286
Charge
0
InChI
InChI=1S/C10H13N3.2ClH/c1-8-3-2-6-13-7-9(4-5-11)12-10(8)13;;/h2-3,6-7H,4-5,11H2,1H3;2*1H
InChIKey
NAIWKEXXOHQWHJ-UHFFFAOYSA-N
Canonic Smiles
NCCc1cn2c(n1)c(C)ccc2.Cl.Cl
Isomeric Smiles
c12n(cc(n1)CCN)cccc2C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.9627252
LogD (pH = 7.4)
-1.4226263
Log P
0.7172239
Molar Refractivity
53.6282
Polarizability
20.186884
Polar Surface Area
43.32
Rotatable Bonds
2
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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