Geometry & MOs

Info

ID:	434972
PubChem CID:	135176097
Reduced:	BrSF2N3O7C35H42 (1)
Stoich.:	ABC2D3E7F35G42 (1)
Weight, g/mol:	321.11765
ΔH_f, kcal/mol:	-373.63
Dipole, Da:	8.07
IP(EA), eV:	-8.98(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,3-difluoro-2-(methylamino)-3-(4-phenylmethoxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)C(C(C2=CC(=C(C=C2)Br)OC)(F)F)NS(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)OC5CCCC5

DOS

IR

Vibrations