Molecule

ID:33530

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O₃
Molecular Mass
281.69498
Exact Mass
281.05671894
Charge
0
InChI
InChI=1S/C12H12ClN3O3/c1-14-12(17)7-3-4-9(18-2)8(5-7)11-15-10(6-13)19-16-11/h3-5H,6H2,1-2H3,(H,14,17)
InChIKey
MDCNSTWJLSWFQF-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccc(c(c1)c1noc(n1)CCl)OC
Isomeric Smiles
c1(nc(on1)CCl)c1cc(C(=O)NC)ccc1OC
Calculated Properties
JChem
Acid pKa
14.808176
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.751335
LogD (pH = 7.4)
1.7513351
Log P
1.7513351
Molar Refractivity
81.7174
Polarizability
26.673698
Polar Surface Area
77.25
Rotatable Bonds
4
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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