Geometry & MOs

Info

ID:	193110
PubChem CID:	78345545
Reduced:	O4N5C16H17 (1)
Stoich.:	A4B5C16D17 (1)
Weight, g/mol:	521.209676
ΔH_f, kcal/mol:	-2.35
Dipole, Da:	7.32
IP(EA), eV:	-9.09(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate

Drug info:

PubChemData

Smile

CC1CC(=O)NC(N1)NN=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations