Geometry & MOs

Info

ID:	71368
PubChem CID:	48414695
Reduced:	ClOSN3C19H20 (1)
Stoich.:	ABCD3E19F20 (1)
Weight, g/mol:	357.205242
ΔH_f, kcal/mol:	52.69
Dipole, Da:	3.39
IP(EA), eV:	-8.92(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]carbamate

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC(=CC=C2)Cl)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations