Geometry & MOs

Info

ID:	81177
PubChem CID:	49854434
Reduced:	N5O5C27H33 (1)
Stoich.:	A5B5C27D33 (1)
Weight, g/mol:	407.19574
ΔH_f, kcal/mol:	-200.8
Dipole, Da:	8.94
IP(EA), eV:	-9.0(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 7-amino-3-(4-carbamoyl-1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1=CC2=C(CC(N(C2)C(=O)OC(C)(C)C)C3=NC4=C(C=CC=C4N3)C(=O)N)C=C1

DOS

IR

Vibrations