Geometry & MOs

Info

ID:	416780
PubChem CID:	135090343
Reduced:	ClON4C15H15 (1)
Stoich.:	ABC4D15E15 (1)
Weight, g/mol:	331.087829
ΔH_f, kcal/mol:	23.89
Dipole, Da:	2.59
IP(EA), eV:	-8.31(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,5S)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

Drug info:

PubChemData

Smile

CC1=NC=C(C(=N1)NCC2=CC3=C(N2)C=CC(=C3)OC)Cl

DOS

IR

Vibrations