Molecule

ID:120909

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₄
Molecular Mass
238.7166
Exact Mass
238.09852418
Charge
0
InChI
InChI=1S/C11H14N4.ClH/c1-8(2)11-13-5-6-15(11)10-4-3-9(12)7-14-10;/h3-8H,12H2,1-2H3;1H
InChIKey
PTLJKTAYPDDLOI-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nc1)n1ccnc1C(C)C.Cl
Isomeric Smiles
n1(c(ncc1)C(C)C)c1ncc(N)cc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.38516608
LogD (pH = 7.4)
1.273526
Log P
1.3378
Molar Refractivity
70.5055
Polarizability
22.424868
Polar Surface Area
56.73
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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