Geometry & MOs

Info

ID:	143458
PubChem CID:	53212285
Reduced:	NSO3C13H13 (1)
Stoich.:	ABC3D13E13 (1)
Weight, g/mol:	311.061614
ΔH_f, kcal/mol:	-88.96
Dipole, Da:	6.16
IP(EA), eV:	-8.97(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-2-(4-benzyl-3-oxo-1,4-benzothiazin-2-ylidene)acetic acid

Drug info:

PubChemData

Smile

CCCN1C2=CC=CC=C2S/C(=C\C(=O)O)/C1=O

DOS

IR

Vibrations