Geometry & MOs

Info

ID:	245547
PubChem CID:	99453819
Reduced:	FO3N4H17C21 (1)
Stoich.:	AB3C4D17E21 (1)
Weight, g/mol:	453.101937
ΔH_f, kcal/mol:	-65.74
Dipole, Da:	7.86
IP(EA), eV:	-9.03(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

Drug info:

PubChemData

Smile

CC1=NN(C(=C1)NC(=O)[C@@H](C)N2C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4F

DOS

IR

Vibrations