Geometry & MOs

Info

ID:	28285
PubChem CID:	826796
Reduced:	ClN2O4H9C16 (1)
Stoich.:	AB2C4D9E16 (1)
Weight, g/mol:	290.016828
ΔH_f, kcal/mol:	3.37
Dipole, Da:	5.37
IP(EA), eV:	-9.74(-2.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5R)-5-chloro-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)/C=C\2/C(=O)OC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])Cl

DOS

IR

Vibrations