Molecule

ID:43238

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H16ClN3O/c13-11-8-9(16-6-2-1-3-7-16)4-5-10(11)12(17)15-14/h4-5,8H,1-3,6-7,14H2,(H,15,17)
InChIKey
CSFNRLGTCJUJFX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1Cl)N1CCCCC1
Isomeric Smiles
c1(c(cc(N2CCCCC2)cc1)Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.7279415
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0887077
LogD (pH = 7.4)
2.0898504
Log P
2.089865
Molar Refractivity
70.9959
Polarizability
26.106176
Polar Surface Area
58.36
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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