Geometry & MOs

Info

ID:	46938
PubChem CID:	10528542
Reduced:	BrO2N4C23H31 (1)
Stoich.:	AB2C4D23E31 (1)
Weight, g/mol:	475.057317
ΔH_f, kcal/mol:	-39.64
Dipole, Da:	4.78
IP(EA), eV:	-8.17(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=C2C(=N1)N(C(=N2)C)C3=C(C=C(C=C3)C(C)C)Br)N(CCOC)CCOC

DOS

IR

Vibrations