Geometry & MOs

Info

ID:	204930
PubChem CID:	80033711
Reduced:	N2S2O5C12H14 (1)
Stoich.:	A2B2C5D12E14 (1)
Weight, g/mol:	307.103142
ΔH_f, kcal/mol:	-100.42
Dipole, Da:	3.63
IP(EA), eV:	-9.0(-2.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-hydroxy-3-methoxypropyl)-methylamino]-5-(trifluoromethyl)benzoic acid

Drug info:

PubChemData

Smile

CCC(CN1C(=O)C2=C(S1(=O)=O)C=CC(=C2)[N+](=O)[O-])CS

DOS

IR

Vibrations