Geometry & MOs

Info

ID:	417833
PubChem CID:	135102891
Reduced:	S2N3O3C18H21 (1)
Stoich.:	A2B3C3D18E21 (1)
Weight, g/mol:	319.105587
ΔH_f, kcal/mol:	-70.44
Dipole, Da:	4.7
IP(EA), eV:	-9.39(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-3-[2-(2-methoxyphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)C(=O)C3=CSC(=N3)C4=CC=CS4)C(=O)O

DOS

IR

Vibrations