Geometry & MOs

Info

ID:	176476
PubChem CID:	76055661
Reduced:	O3N5C33H60 (1)
Stoich.:	A3B5C33D60 (1)
Weight, g/mol:	417.216475
ΔH_f, kcal/mol:	-197.7
Dipole, Da:	5.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.867496
Charge, e:	0

Chem-info

IUPAC name:

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(2-phenylethylamino)acetyl]azetidine-2-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCN1C(=O)C2C(=NC=[N+]2C)N(C1=O)C

DOS

IR

Vibrations