Geometry & MOs

Info

ID:	297563
PubChem CID:	117621883
Reduced:	BrSO4C14H19 (1)
Stoich.:	ABC4D14E19 (1)
Weight, g/mol:	591.07461
ΔH_f, kcal/mol:	-166.04
Dipole, Da:	4.47
IP(EA), eV:	-9.49(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[2-(2,4-dichlorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methylpyrazol-3-yl]phenyl]but-3-ynyl nitrate

Drug info:

PubChemData

Smile

CCC(CC1=CC=C(C=C1)Br)[C@](C)(C(=O)O)S(=O)(=O)C

DOS

IR

Vibrations