Geometry & MOs

Info

ID:	176282
PubChem CID:	76025346
Reduced:	ClSO2N5C27H28 (1)
Stoich.:	ABC2D5E27F28 (1)
Weight, g/mol:	479.139403
ΔH_f, kcal/mol:	60.28
Dipole, Da:	5.26
IP(EA), eV:	-8.56(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(NNC2SCC(=O)NNC=C3C=CC=C(C3=O)CC=C)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations