Geometry & MOs

Info

ID:	296942
PubChem CID:	117602033
Reduced:	NOC13H21 (1)
Stoich.:	ABC13D21 (1)
Weight, g/mol:	609.214282
ΔH_f, kcal/mol:	-51.42
Dipole, Da:	4.46
IP(EA), eV:	-9.73(1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-[5-(3-chlorophenyl)pyridine-3-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

Drug info:

PubChemData

Smile

COC12CCC(CC1)(CC2)CCCC#N

DOS

IR

Vibrations