Geometry & MOs

Info

ID:	39160
PubChem CID:	8139827
Reduced:	SN2O5H14C16 (1)
Stoich.:	AB2C5D14E16 (1)
Weight, g/mol:	369.007386
ΔH_f, kcal/mol:	-51.73
Dipole, Da:	2.38
IP(EA), eV:	-9.83(-2.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-nitrothiophene-2-carboxylate

Drug info:

PubChemData

Smile

C1CC1NC(=O)[C@@H](C2=CC=CC=C2)OC(=O)C3=CC=C(S3)[N+](=O)[O-]

DOS

IR

Vibrations