Geometry & MOs

Info

ID:	142850
PubChem CID:	53100954
Reduced:	N4O5H24C27 (1)
Stoich.:	A4B5C24D27 (1)
Weight, g/mol:	477.229538
ΔH_f, kcal/mol:	-57.07
Dipole, Da:	4.12
IP(EA), eV:	-8.58(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylpropyl)isoquinoline-7-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NOC(=N2)CN3C4=CC=CC=C4C(=O)N(C3=O)CCC5=CC=CC=C5)OC

DOS

IR

Vibrations