Geometry & MOs

Info

ID:	16472
PubChem CID:	470380
Reduced:	F3S3N4O10C25H29 (1)
Stoich.:	A3B3C4D10E25F29 (1)
Weight, g/mol:	698.099791
ΔH_f, kcal/mol:	-509.94
Dipole, Da:	6.28
IP(EA), eV:	-9.79(-2.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;3,3-dimethyl-7-oxo-6-(trifluoromethylsulfonyloxy)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)OS(=O)(=O)C(F)(F)F)C(=O)O)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)OS(=O)(=O)C(F)(F)F)C(=O)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):