Geometry & MOs

Info

ID:	402417
PubChem CID:	135055902
Reduced:	N2F3O7H17C21 (1)
Stoich.:	A2B3C7D17E21 (1)
Weight, g/mol:	336.204907
ΔH_f, kcal/mol:	-288.48
Dipole, Da:	6.82
IP(EA), eV:	-9.29(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(2S,3R)-5-methyl-2-nitro-1-phenylhexan-3-yl]carbamate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)[N+](=O)[O-])N[C@]([C@H]2C=CC(=O)O2)(C3=CC=C(C=C3)C(F)(F)F)C(=O)OC

DOS

IR

Vibrations