Geometry & MOs

Info

ID:	80654
PubChem CID:	49835748
Reduced:	ClSN2F3O3H16C20 (1)
Stoich.:	ABC2D3E3F16G20 (1)
Weight, g/mol:	399.088892
ΔH_f, kcal/mol:	-151.21
Dipole, Da:	11.74
IP(EA), eV:	-9.32(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3R)-3-(4-nitroanilino)-1-(4-nitrophenyl)-3-thiophen-2-ylpropan-1-ol

Drug info:

PubChemData

Smile

C1=CSC(=C1)[C@@H](C[C@H](C2=CC=C(C=C2)Cl)O)NC3=CC(=C(C=C3)[N+](=O)[O-])C(F)(F)F

DOS

IR

Vibrations