Geometry & MOs

Info

ID:	36408
PubChem CID:	8006048
Reduced:	OSN2H9C10 (2)
Stoich.:	ABC2D9E10 (2)
Weight, g/mol:	402.01499
ΔH_f, kcal/mol:	77.68
Dipole, Da:	5.09
IP(EA), eV:	-9.02(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylsulfanylpyridine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)C=C(S2)C3=NN=C(O3)SCC4=NC(=NO4)C5=CC=CC=C5

DOS

IR

Vibrations