Molecule

ID:122000

General Information
Structure
Molecular Formula
C₁₀H₁₅Cl₂N₃
Molecular Mass
248.1522
Exact Mass
247.06430286
Charge
0
InChI
InChI=1S/C10H13N3.2ClH/c1-8-3-5-13-7-9(2-4-11)12-10(13)6-8;;/h3,5-7H,2,4,11H2,1H3;2*1H
InChIKey
KBGRPBLPWOTUDL-UHFFFAOYSA-N
Canonic Smiles
NCCc1cn2c(n1)cc(cc2)C.Cl.Cl
Isomeric Smiles
c12n(cc(n1)CCN)ccc(c2)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.8178332
LogD (pH = 7.4)
-1.4151828
Log P
0.7172239
Molar Refractivity
53.6282
Polarizability
20.187275
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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