Geometry & MOs

Info

ID:	139438
PubChem CID:	52531064
Reduced:	ON3S3C16H16 (1)
Stoich.:	AB3C3D16E16 (1)
Weight, g/mol:	348.054183
ΔH_f, kcal/mol:	71.4
Dipole, Da:	3.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.040890
Charge, e:	-1

Chem-info

IUPAC name:

3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-hydroxy-5-methylbenzoate

Drug info:

PubChemData

Smile

C1C[NH+]([C@@H](C2=C1SC=C2)C3=CC=CS3)CC(=O)NC4=NC=CS4

DOS

IR

Vibrations