Molecule

ID:84487

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClIN₃O
Molecular Mass
387.60341
Exact Mass
386.96353767
Charge
0
InChI
InChI=1S/C13H11ClIN3O/c1-8-6-9(7-12(14)16-8)13(19)18-17-11-4-2-10(15)3-5-11/h2-7,17H,1H3,(H,18,19)
InChIKey
GXBZHNXVBBTHAN-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)NNC(=O)c1cc(C)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1C)C(=O)NNc1ccc(cc1)I)Cl
Calculated Properties
JChem
Acid pKa
13.034121
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5929515
LogD (pH = 7.4)
3.5929523
Log P
3.5929532
Molar Refractivity
86.4802
Polarizability
31.917154
Polar Surface Area
54.02
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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