Geometry & MOs

Info

ID:	190420
PubChem CID:	78002687
Reduced:	ClN2O3C15H15 (1)
Stoich.:	AB2C3D15E15 (1)
Weight, g/mol:	643.94729
ΔH_f, kcal/mol:	-68.31
Dipole, Da:	9.31
IP(EA), eV:	-9.36(-2.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]thiazin-2-ylidene]methyl]anilino]acetic acid

Drug info:

PubChemData

Smile

C1CCN(C1)CC2C=C(C=C3C2=NC(=O)C(=C3)C(=O)O)Cl

DOS

IR

Vibrations