Geometry & MOs

Info

ID:	382383
PubChem CID:	134973511
Reduced:	BrO3N7H21C25 (1)
Stoich.:	AB3C7D21E25 (1)
Weight, g/mol:	140.107539
ΔH_f, kcal/mol:	26.35
Dipole, Da:	14.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.249761
Charge, e:	1

Chem-info

IUPAC name:

1-ethylideneazepan-1-ium-2-one

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]2C[C@@](C3=C1NC(=[NH+]3)N)(C(=O)C4=C2C(=CN4)C5=CN=C(C(=O)N5)C6=CNC7=C6C=CC(=C7)Br)O

DOS

IR

Vibrations