Molecule

ID:55877

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉Cl₂N₃
Molecular Mass
288.21606
Exact Mass
287.09560298
Charge
0
InChI
InChI=1S/C13H17N3.2ClH/c1-2-16-12-8-4-3-6-10(12)15-13(16)11-7-5-9-14-11;;/h3-4,6,8,11,14H,2,5,7,9H2,1H3;2*1H
InChIKey
XJRLPZGYRMAGQY-UHFFFAOYSA-N
Canonic Smiles
CCn1c(nc2c1cccc2)C1CCCN1.Cl.Cl
Isomeric Smiles
c1(nc2c(n1CC)cccc2)C1NCCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0342684
LogD (pH = 7.4)
0.2578234
Log P
2.089257
Molar Refractivity
64.4751
Polarizability
26.46632
Polar Surface Area
29.85
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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