Geometry & MOs

Info

ID:	387201
PubChem CID:	134984386
Reduced:	NO2C9H10 (2)
Stoich.:	AB2C9D10 (2)
Weight, g/mol:	452.158351
ΔH_f, kcal/mol:	-110.67
Dipole, Da:	4.11
IP(EA), eV:	-9.58(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[(2S,3R)-3-(4-formylphenoxy)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]acetate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N\1[C@@H](C/C1=C\C#N)C(=O)OCC2=CC=CC=C2

DOS

IR

Vibrations