Geometry & MOs

Info

ID:	319416
PubChem CID:	126655932
Reduced:	BrNH12C15 (1)
Stoich.:	ABC12D15 (1)
Weight, g/mol:	323.188529
ΔH_f, kcal/mol:	62.81
Dipole, Da:	1.12
IP(EA), eV:	-8.32(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(3-tert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CN(C2=CC=CC=C12)C3=CC(=CC=C3)Br

DOS

IR

Vibrations