Geometry & MOs

Info

ID:

184913

PubChem CID:

77228601

Reduced:

BrSN4O7H26C27 (1)

Stoich.:

ABC4D7E26F27 (1)

Weight, g/mol:

630.07838

ΔHf, kcal/mol:

-33.6

Dipole, Da:

7.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.800715

Charge, e:

 0

Chem-info

IUPAC name:

6-[acetyloxy-(3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-3-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)OC(C1=NN(C2=C1CC3CC2C3(C)C)C)C4(C5N(C4=O)C(=C(S5)CC6=CC=C(C=C6)[N+](=O)[O-])C(=O)[O-])Br

DOS

IR

Vibrations