Molecule

ID:81753

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₆
Molecular Mass
324.76762
Exact Mass
324.08902213
Charge
0
InChI
InChI=1S/C16H13ClN6/c17-15-16(21-14-4-2-1-3-13(14)20-15)23-7-5-22(6-8-23)11-12(9-18)10-19/h1-4,11H,5-8H2
InChIKey
VVJAMVLVIKRPHO-UHFFFAOYSA-N
Canonic Smiles
N#CC(=CN1CCN(CC1)c1nc2ccccc2nc1Cl)C#N
Isomeric Smiles
n1c(c(nc2c1cccc2)Cl)N1CCN(CC1)C=C(C#N)C#N
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.6401904
LogD (pH = 7.4)
2.640208
Log P
2.640208
Molar Refractivity
89.1494
Polarizability
33.722237
Polar Surface Area
79.84
Rotatable Bonds
2
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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