Geometry & MOs

Info

ID:	148176
PubChem CID:	53787838
Reduced:	S2N4O7C23H24 (1)
Stoich.:	A2B4C7D23E24 (1)
Weight, g/mol:	267.02588
ΔH_f, kcal/mol:	-219.54
Dipole, Da:	3.86
IP(EA), eV:	-9.74(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-2-[(2S)-2-methylbutoxy]benzonitrile

Drug info:

PubChemData

Smile

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NS(=O)(=O)NC(=O)C4=CC=CC=C4)C(=O)O)C

DOS

IR

Vibrations