Geometry & MOs

Info

ID:	27317
PubChem CID:	820588
Reduced:	BrOSN2H5C9 (1)
Stoich.:	ABCD2E5F9 (1)
Weight, g/mol:	214.077599
ΔH_f, kcal/mol:	26.8
Dipole, Da:	3.33
IP(EA), eV:	-9.32(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

C1C(=O)N2C3=C(C=C(C=C3)Br)N=C2S1

DOS

IR

Vibrations