Geometry & MOs

Info

ID:	312001
PubChem CID:	126600717
Reduced:	ClSN4O6C28H33 (1)
Stoich.:	ABC4D6E28F33 (1)
Weight, g/mol:	369.049393
ΔH_f, kcal/mol:	-207.73
Dipole, Da:	7.58
IP(EA), eV:	-8.61(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](O1)C)C2=NC3=C(CCOCC3)C(=C2)C(=O)NC4=NC=C(C=C4)Cl.CC1=CC=C(C=C1)S(=O)(=O)O

DOS

IR

Vibrations