Geometry & MOs

Info

ID:

172800

PubChem CID:

75554571

Reduced:

SN4O5C24H29 (1)

Stoich.:

AB4C5D24E29 (1)

Weight, g/mol:

486.239082

ΔHf, kcal/mol:

-161.24

Dipole, Da:

6.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.035262

Charge, e:

 0

Chem-info

IUPAC name:

N-(3-fluoro-4-methylphenyl)-2-[8-methoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-1,2,4a,5a,6,7,8,9,9a,9b-decahydropyrimido[5,4-b]indol-5-yl]acetamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NS(=O)(=O)C2=CC3C(=[N+](C(=O)N(C3=O)CCC(=O)N4CCCC4)C)C=C2

DOS

IR

Vibrations