Geometry & MOs

Info

ID:	135811
PubChem CID:	51939492
Reduced:	BrNO3C19H25 (1)
Stoich.:	ABC3D19E25 (1)
Weight, g/mol:	317.133969
ΔH_f, kcal/mol:	-60.14
Dipole, Da:	1.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.139874
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2-methoxyaniline

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1OC)[NH+](C)C[C@@H](COC2=CC=C(C=C2)Br)O

DOS

IR

Vibrations