Molecule

ID:24546

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅Cl₂N₃
Molecular Mass
248.1522
Exact Mass
247.06430286
Charge
0
InChI
InChI=1S/C10H13N3.2ClH/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11;;/h2-3,6H,4-5,11H2,1H3,(H,12,13);2*1H
InChIKey
NTGJUBKALHXJBB-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2c([nH]1)ccc(c2)C.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cc(cc2)C)CCN.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.708226
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.3523011
LogD (pH = 7.4)
-1.0090953
Log P
1.208873
Molar Refractivity
52.5095
Polarizability
21.5888
Polar Surface Area
54.7
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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