Geometry & MOs

Info

ID:	446540
PubChem CID:	135275798
Reduced:	BrNO3C7H8 (1)
Stoich.:	ABC3D7E8 (1)
Weight, g/mol:	454.258006
ΔH_f, kcal/mol:	-87.48
Dipole, Da:	1.82
IP(EA), eV:	-8.78(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 7-[1-[3-amino-4-[amino(methyl)amino]phenyl]-3-methoxy-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CNC1=C(OC=C1Br)C(=O)OC

DOS

IR

Vibrations