Geometry & MOs

Info

ID:	396192
PubChem CID:	135027691
Reduced:	ClN2O4C27H27 (1)
Stoich.:	AB2C4D27E27 (1)
Weight, g/mol:	494.220557
ΔH_f, kcal/mol:	-38.45
Dipole, Da:	6.34
IP(EA), eV:	-9.62(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-1-yl-4-nitrobutanoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)[C@H]([C@H](C[N+](=O)[O-])C1=CC=CC=C1Cl)N=C(C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations