Geometry & MOs

Info

ID:	39159
PubChem CID:	8139820
Reduced:	SN3O3C23H32 (1)
Stoich.:	AB3C3D23E32 (1)
Weight, g/mol:	346.062343
ΔH_f, kcal/mol:	-74.53
Dipole, Da:	4.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.000384
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NCC2=CC=CC=C2C[NH+](C)C)S(=O)(=O)N3CCCCC3

DOS

IR

Vibrations