Geometry & MOs

Info

ID:	419470
PubChem CID:	135108251
Reduced:	ClN2O4C18H25 (1)
Stoich.:	AB2C4D18E25 (1)
Weight, g/mol:	333.121237
ΔH_f, kcal/mol:	-191.34
Dipole, Da:	3.77
IP(EA), eV:	-8.8(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)N2CCC3(CC2)[C@H]([C@](CCO3)(C)O)O)Cl

DOS

IR

Vibrations