Geometry & MOs

Info

ID:	81178
PubChem CID:	49854435
Reduced:	O3N5C22H25 (1)
Stoich.:	A3B5C22D25 (1)
Weight, g/mol:	407.19574
ΔH_f, kcal/mol:	-90.88
Dipole, Da:	11.6
IP(EA), eV:	-8.72(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-(4-carbamoyl-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC2=C(CC1C3=NC4=C(C=CC=C4N3)C(=O)N)C=CC(=C2)N

DOS

IR

Vibrations