Geometry & MOs

Info

ID:	419970
PubChem CID:	135110425
Reduced:	SN5O7C34H47 (1)
Stoich.:	AB5C7D34E47 (1)
Weight, g/mol:	335.136887
ΔH_f, kcal/mol:	-226.77
Dipole, Da:	2.88
IP(EA), eV:	-8.46(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-3-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

Drug info:

PubChemData

Smile

CC1=C(NC(=C1C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(CCCNC(=O)CCC4=CC(=C(O3)C=C4)OC)C(=O)CSC)C)C(=O)C

DOS

IR

Vibrations