Geometry & MOs

Info

ID:

193237

PubChem CID:

78361585

Reduced:

BrSN2O5C23H23 (1)

Stoich.:

ABC2D5E23F23 (1)

Weight, g/mol:

672.15049

ΔHf, kcal/mol:

-138.71

Dipole, Da:

3.01

IP(EA), eV:

 -8.58(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

prop-2-enyl 2-[7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)N2C(C3=C(C2=O)OC4CCC(CC4C3=O)Br)C5=CC(=C(C=C5)O)OC)C

DOS

IR

Vibrations