Geometry & MOs

Info

ID:	62249
PubChem CID:	26718576
Reduced:	BrSN3O3H18C23 (1)
Stoich.:	ABC3D3E18F23 (1)
Weight, g/mol:	399.143035
ΔH_f, kcal/mol:	12.0
Dipole, Da:	2.34
IP(EA), eV:	-9.01(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(2-methoxyphenyl)piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC=CO3)/CCC(=O)NNC(=O)C4=CC=C(C=C4)Br

DOS

IR

Vibrations