Geometry & MOs

Info

ID:	30660
PubChem CID:	841633
Reduced:	BrNO2S2C10H14 (1)
Stoich.:	ABC2D2E10F14 (1)
Weight, g/mol:	319.105587
ΔH_f, kcal/mol:	-52.16
Dipole, Da:	4.52
IP(EA), eV:	-9.52(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3R,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1CCCN(C1)S(=O)(=O)C2=CC=C(S2)Br

DOS

IR

Vibrations