Geometry & MOs

Info

ID:

160434

PubChem CID:

57309782

Reduced:

IO6N7H11C19 (1)

Stoich.:

AB6C7D11E19 (1)

Weight, g/mol:

430.210387

ΔHf, kcal/mol:

181.8

Dipole, Da:

6.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.948342

Charge, e:

 0

Chem-info

IUPAC name:

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N2N=C(N=[N+]2C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])I

DOS

IR

Vibrations