Geometry & MOs

Info

ID:	64311
PubChem CID:	29199041
Reduced:	FSO2N4C21H26 (1)
Stoich.:	ABC2D4E21F26 (1)
Weight, g/mol:	462.12092
ΔH_f, kcal/mol:	-28.41
Dipole, Da:	6.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752287
Charge, e:	0

Chem-info

IUPAC name:

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)[C@@H](CNS(=O)(=O)C2=CC=CC=C2F)C3=CNC4=CC=CC=C43

DOS

IR

Vibrations