Geometry & MOs

Info

ID:	44443
PubChem CID:	10503601
Reduced:	SN3O5C22H29 (1)
Stoich.:	AB3C5D22E29 (1)
Weight, g/mol:	248.139902
ΔH_f, kcal/mol:	-171.31
Dipole, Da:	5.18
IP(EA), eV:	-8.25(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 3-(3-amino-2-methylbenzimidazol-1-ium-1-yl)propanoate

Drug info:

PubChemData

Smile

CCOC(=O)CC[N+]1=C(N(C2=CC=CC=C21)N)C.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

DOS

IR

Vibrations