Geometry & MOs

Info

ID:	37232
PubChem CID:	8018595
Reduced:	BrO2N3C16H25 (1)
Stoich.:	AB2C3D16E25 (1)
Weight, g/mol:	351.067762
ΔH_f, kcal/mol:	-76.66
Dipole, Da:	4.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756826
Charge, e:	0

Chem-info

IUPAC name:

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-cyanobenzoate

Drug info:

PubChemData

Smile

CC[NH+](CC(=O)NC1=CC(=C(C=C1)Br)C)CC(=O)NC(C)C

DOS

IR

Vibrations