Geometry & MOs

Info

ID:	313002
PubChem CID:	126610682
Reduced:	BrPO5C22H30 (1)
Stoich.:	ABC5D22E30 (1)
Weight, g/mol:	294.042276
ΔH_f, kcal/mol:	-245.41
Dipole, Da:	3.68
IP(EA), eV:	-8.93(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-2-nitro-4-[5-(2-oxopropylsulfanyl)-1,2-dihydro-1,2,4-triazol-3-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCCOP(=O)(OCCCC)O/C(=C/C=C\C(=C)C(=O)C1=CC(=CC=C1)Br)/C

DOS

IR

Vibrations