Geometry & MOs

Info

ID:	59686
PubChem CID:	24893627
Reduced:	N3O5C39H45 (1)
Stoich.:	A3B5C39D45 (1)
Weight, g/mol:	357.02142
ΔH_f, kcal/mol:	-140.16
Dipole, Da:	2.68
IP(EA), eV:	-8.44(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(E)-[(4-bromoanilino)-[3-(trifluoromethyl)phenyl]methylidene]-methylazanium

Drug info:

PubChemData

Smile

C=CC[C@H](CC1=CC=CC=C1)C(=O)OC[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CC4=CC=CC=C4)CO

DOS

IR

Vibrations