Geometry & MOs

Info

ID:	179709
PubChem CID:	76520148
Reduced:	SN2O3C18H23 (1)
Stoich.:	AB2C3D18E23 (1)
Weight, g/mol:	348.150764
ΔH_f, kcal/mol:	-79.15
Dipole, Da:	0.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758114
Charge, e:	0

Chem-info

IUPAC name:

2-[6-(dimethylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC1(C(N2C(S1)C(C2=O)N(C)C)C(CC3=CC=CC=C3)C(=O)[O-])C

DOS

IR

Vibrations