Geometry & MOs

Info

ID:	40940
PubChem CID:	8144991
Reduced:	N3O4C18H32 (1)
Stoich.:	A3B4C18D32 (1)
Weight, g/mol:	400.130218
ΔH_f, kcal/mol:	-194.69
Dipole, Da:	4.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757243
Charge, e:	0

Chem-info

IUPAC name:

4-acetamido-N-[(Z)-[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=O)[C@@](NC2=O)(C)CCC(C)C

DOS

IR

Vibrations