Geometry & MOs

Info

ID:	32775
PubChem CID:	7848251
Reduced:	N3O3C17H19 (1)
Stoich.:	A3B3C17D19 (1)
Weight, g/mol:	384.01433
ΔH_f, kcal/mol:	-77.54
Dipole, Da:	3.45
IP(EA), eV:	-9.52(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-methylpentanoate

Drug info:

PubChemData

Smile

CC(C)CCC(=O)OCC1=NC2=CC=CC=C2C(=O)N1CC#N

DOS

IR

Vibrations