Geometry & MOs

Info

ID:	55235
PubChem CID:	17389936
Reduced:	NSO2C12H17 (1)
Stoich.:	ABC2D12E17 (1)
Weight, g/mol:	252.074621
ΔH_f, kcal/mol:	-90.73
Dipole, Da:	3.28
IP(EA), eV:	-8.98(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-nitrophenyl)methylamino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCC2=C(C1)SC=C2

DOS

IR

Vibrations