Geometry & MOs

Info

ID:	401335
PubChem CID:	135050981
Reduced:	N4O5H15C17 (1)
Stoich.:	A4B5C15D17 (1)
Weight, g/mol:	314.090272
ΔH_f, kcal/mol:	-7.58
Dipole, Da:	4.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.839193
Charge, e:	0

Chem-info

IUPAC name:

2-[benzoyl(methyl)amino]-2-(4-nitrophenyl)acetic acid

Drug info:

PubChemData

Smile

CN(C(=O)C1=CC=C(C=C1)OC)/C(=C(/C2=CC=C(C=C2)[N+](=O)[O-])\[N+]#N)/O

DOS

IR

Vibrations