Geometry & MOs

Info

ID:	165058
PubChem CID:	74491503
Reduced:	SN3O3C16H22 (1)
Stoich.:	AB3C3D16E22 (1)
Weight, g/mol:	418.180053
ΔH_f, kcal/mol:	-81.02
Dipole, Da:	14.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.865789
Charge, e:	1

Chem-info

IUPAC name:

(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]azanium

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)C[NH+](C)C3CCCC3)C(=O)OC

DOS

IR

Vibrations