Geometry & MOs

Info

ID:	336365
PubChem CID:	127255372
Reduced:	NaSO4C14H16 (2)
Stoich.:	ABC4D14E16 (2)
Weight, g/mol:	275.009154
ΔH_f, kcal/mol:	-392.11
Dipole, Da:	14.1
IP(EA), eV:	-9.38(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethanol;hydrochloride

Drug info:

PubChemData

Smile

CC1(C\2CCC1(C(=O)/C2=C/C3=CC=C(C=C3)/C=C\4/C5CCC(C4=O)(C5(C)C)CS(=O)(=O)[O-])CS(=O)(=O)[O-])C.[Na+].[Na+]

DOS

IR

Vibrations