Geometry & MOs

Info

ID:	152779
PubChem CID:	56311847
Reduced:	BrNSO5C19H22 (1)
Stoich.:	ABCD5E19F22 (1)
Weight, g/mol:	422.070321
ΔH_f, kcal/mol:	-147.84
Dipole, Da:	3.93
IP(EA), eV:	-8.6(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-7-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2CCN(C2)S(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br

DOS

IR

Vibrations