Molecule

ID:24548

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₂N₃
Molecular Mass
262.17878
Exact Mass
261.07995292
Charge
0
InChI
InChI=1S/C11H15N3.2ClH/c1-8-4-5-9-10(7-8)14-11(13-9)3-2-6-12;;/h4-5,7H,2-3,6,12H2,1H3,(H,13,14);2*1H
InChIKey
ZFPQNWQLDSROCX-UHFFFAOYSA-N
Canonic Smiles
NCCCc1nc2c([nH]1)ccc(c2)C.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cc(cc2)C)CCCN.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.811428
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.4819136
LogD (pH = 7.4)
-1.0575668
Log P
1.4975343
Molar Refractivity
57.2645
Polarizability
23.436
Polar Surface Area
54.7
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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