Geometry & MOs

Info

ID:	170056
PubChem CID:	75190664
Reduced:	ClSN2O2C21H27 (1)
Stoich.:	ABC2D2E21F27 (1)
Weight, g/mol:	491.164555
ΔH_f, kcal/mol:	-94.47
Dipole, Da:	4.39
IP(EA), eV:	-8.74(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[2-[(2-chlorophenyl)methylidene]-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]thiazine-6-carbonyl]amino]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)CCNC(=O)C1CCC2C(C1)NC(=O)C(=CC3=CC=CC=C3Cl)S2

DOS

IR

Vibrations