Geometry & MOs

Info

ID:	415293
PubChem CID:	135088285
Reduced:	ClNO3C18H24 (1)
Stoich.:	ABC3D18E24 (1)
Weight, g/mol:	400.199822
ΔH_f, kcal/mol:	-117.99
Dipole, Da:	3.46
IP(EA), eV:	-9.57(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-3-[1-(3,4-dimethylanilino)cyclohexanecarbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

Drug info:

PubChemData

Smile

CO[C@@H]1C[C@@H](CC[C@@H]1O)C(=O)N(CC2=CC(=CC=C2)Cl)C3CC3

DOS

IR

Vibrations