Geometry & MOs

Info

ID:	27318
PubChem CID:	820594
Reduced:	SN2O2C9H14 (1)
Stoich.:	AB2C2D9E14 (1)
Weight, g/mol:	214.077599
ΔH_f, kcal/mol:	-80.61
Dipole, Da:	5.82
IP(EA), eV:	-9.47(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@H](C1)NC(=N2)SCC(=O)O

DOS

IR

Vibrations