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2D Structure

Nicarbazin


  • SKU Code: CH139901
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Chemical Name - Nicarbazin
Mol Weight - 302.245
Smiles - CC(C=C(C)N1)=NC1=O.[O-][N+](c(cc1)ccc1NC(Nc(cc1)ccc1[N+]([O-])=O)=O)=O
Property Name Property Value
Mol NameNicarbazin
Molweight302.245
Monoisotopic Mass302.065121
Clogp0.9578
Clogs-4.564
H Acceptors9
H Donors2
Total Surface Area221.03
Relative Psa0.43795
Polar Surface Area132.77
Druglikeness-5.1942
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Shape Index0.68182
Molecular Flexibility0.45618
Molecular Complexity0.65788
Fragments2
Non H Atoms22
Non Ch Atoms9
Electronegative Atoms9
Rotatable Bonds4
Rings Closures2
Small Rings2
Aromatic Rings2
Aromatic Atoms12
Sp3 Atoms2
Symmetric Atoms12
Amides2
Acidic Oxygens2
SmilesCC(C=C(C)N1)=NC1=O.[O-][N+](c(cc1)ccc1NC(Nc(cc1)ccc1[N+]([O-])=O)=O)=O
InChIKeyInChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)
InChIUKHWDRMMMYWSFL-UHFFFAOYSA-N

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