Geometry & MOs

Info

ID:	71338
PubChem CID:	48414652
Reduced:	ON4C19H22 (1)
Stoich.:	AB4C19D22 (1)
Weight, g/mol:	357.205242
ΔH_f, kcal/mol:	78.83
Dipole, Da:	5.26
IP(EA), eV:	-8.95(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=NN1C2=CC=C(C=C2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations