Geometry & MOs

Info

ID:	421108
PubChem CID:	135115390
Reduced:	OSN3C21H21 (1)
Stoich.:	ABC3D21E21 (1)
Weight, g/mol:	333.157623
ΔH_f, kcal/mol:	20.19
Dipole, Da:	5.01
IP(EA), eV:	-8.86(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC=C2CCC3(C2=N1)CCCN(C3)C(=O)C4=CC5=CC=CC=C5S4

DOS

IR

Vibrations