Molecule
ID:124113
General Information
Molecular Formula
C₁₂H₁₄ClN₃
Molecular Mass
235.71266
Exact Mass
235.08762514
Charge
0
InChI
InChI=1S/C12H14ClN3/c13-9-2-3-10-11(15-6-1-5-14)4-7-16-12(10)8-9/h2-4,7-8H,1,5-6,14H2,(H,15,16)
InChIKey
YXPOTYIIRALLPH-UHFFFAOYSA-N
Canonic Smiles
NCCCNc1ccnc2c1ccc(c2)Cl
Isomeric Smiles
c12c(cc(cc1)Cl)nccc2NCCCN
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7614245
LogD (pH = 7.4)
-1.0963769
Log P
1.4706992
Molar Refractivity
67.7931
Polarizability
27.00613
Polar Surface Area
50.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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