Geometry & MOs

Info

ID:	309329
PubChem CID:	126545198
Reduced:	O2N5H25C31 (1)
Stoich.:	A2B5C25D31 (1)
Weight, g/mol:	407.08445
ΔH_f, kcal/mol:	87.08
Dipole, Da:	3.65
IP(EA), eV:	-8.91(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-[(4-bromoisoquinolin-3-yl)methylamino]-3-oxopropyl]carbamate

Drug info:

PubChemData

Smile

C1CC1N2C3=C(C=NC=C3)N(C2=O)CC4=C(C5=CC=CC=C5C=N4)C6=CN=C(C=C6)OCC7=CC=CC=C7

DOS

IR

Vibrations