Geometry & MOs

Info

ID:	172740
PubChem CID:	75545643
Reduced:	N4O6H23C26 (1)
Stoich.:	A4B6C23D26 (1)
Weight, g/mol:	503.199111
ΔH_f, kcal/mol:	-147.52
Dipole, Da:	4.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.110329
Charge, e:	0

Chem-info

IUPAC name:

N-[4-methyl-2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-1,2,4-triazinan-6-yl]phenyl]benzamide

Drug info:

PubChemData

Smile

CNC(=O)CC1=CC=C(C=C1)N2C(=O)C3C=CC=CC3=[N+](C2=O)CC(=O)NC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations