Geometry & MOs

Info

ID:

221313

PubChem CID:

85267609

Reduced:

N5O5C19H20 (1)

Stoich.:

A5B5C19D20 (1)

Weight, g/mol:

397.167142

ΔHf, kcal/mol:

-123.0

Dipole, Da:

5.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.923975

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(2-hydroxypropan-2-yl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)N(CC1=NC2C(=[N+](C(=O)N(C2=O)C)C)N=C1)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations