Molecule

ID:124112

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃
Molecular Mass
221.68608
Exact Mass
221.07197508
Charge
0
InChI
InChI=1S/C11H12ClN3/c12-8-1-2-9-10(15-6-4-13)3-5-14-11(9)7-8/h1-3,5,7H,4,6,13H2,(H,14,15)
InChIKey
XBDASFGJHWAFFE-UHFFFAOYSA-N
Canonic Smiles
NCCNc1ccnc2c1ccc(c2)Cl
Isomeric Smiles
c12c(cc(cc1)Cl)nccc2NCCN
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.8064384
LogD (pH = 7.4)
-0.98450446
Log P
1.4107394
Molar Refractivity
62.9277
Polarizability
25.160696
Polar Surface Area
50.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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