Molecule

ID:28191

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₆O₃
Molecular Mass
322.70714
Exact Mass
322.05811592
Charge
0
InChI
InChI=1S/C12H11ClN6O3/c1-2-21-12(20)9-8(7-13)19(17-14-9)11-10(15-22-16-11)18-5-3-4-6-18/h3-6H,2,7H2,1H3
InChIKey
WDPUQPVIFCAYLD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnn(c1CCl)c1nonc1n1cccc1
Isomeric Smiles
n1(c2c(non2)n2cccc2)c(c(nn1)C(=O)OCC)CCl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.7703999
LogD (pH = 7.4)
1.7704
Log P
1.7704
Molar Refractivity
89.673
Polarizability
28.505184
Polar Surface Area
100.86
Rotatable Bonds
6
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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