Geometry & MOs

Info

ID:	71413
PubChem CID:	48414815
Reduced:	N3O3C16H19 (1)
Stoich.:	A3B3C16D19 (1)
Weight, g/mol:	399.194677
ΔH_f, kcal/mol:	22.24
Dipole, Da:	4.55
IP(EA), eV:	-9.14(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[2-(4-methoxyphenyl)quinolin-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations