Geometry & MOs

Info

ID:	132779
PubChem CID:	51419515
Reduced:	FSO2N4H16C18 (1)
Stoich.:	ABC2D4E16F18 (1)
Weight, g/mol:	375.114044
ΔH_f, kcal/mol:	-28.7
Dipole, Da:	4.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757434
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1[C@@H](C(=O)N(C1=O)C2=CC=CC=C2)SC(=N/[NH+]=C\C3=CC=CC=C3F)N

DOS

IR

Vibrations