Geometry & MOs

Info

ID:	190353
PubChem CID:	77990545
Reduced:	ClFO2N5H21C22 (1)
Stoich.:	ABC2D5E21F22 (1)
Weight, g/mol:	429.075647
ΔH_f, kcal/mol:	-24.57
Dipole, Da:	10.27
IP(EA), eV:	-8.52(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-[(4-acetyl-7-methoxy-3-oxo-8aH-1,4-benzothiazin-4-ium-2-ylidene)methyl]phenyl] 2-nitroacetate

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCC4

DOS

IR

Vibrations