Geometry & MOs

Info

ID:	152546
PubChem CID:	56311501
Reduced:	BrSO2N4C20H21 (1)
Stoich.:	ABC2D4E20F21 (1)
Weight, g/mol:	436.168145
ΔH_f, kcal/mol:	33.89
Dipole, Da:	2.22
IP(EA), eV:	-9.21(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-methyl-12-[[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC(=O)N2CCN(CC2)CC3=NC(=NO3)C4=CC(=CS4)Br

DOS

IR

Vibrations