Geometry & MOs

Info

ID:	127976
PubChem CID:	51025497
Reduced:	ClNO3C18H18 (1)
Stoich.:	ABC3D18E18 (1)
Weight, g/mol:	328.238888
ΔH_f, kcal/mol:	-81.99
Dipole, Da:	5.49
IP(EA), eV:	-8.98(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide

Drug info:

PubChemData

Smile

CC(=C1[C@@H]2C=C[C@H]1[C@@H]([C@H]2C(=O)NC3=CC=C(C=C3)Cl)C(=O)O)C

DOS

IR

Vibrations