Geometry & MOs

Info

ID:

59850

PubChem CID:

24899826

Reduced:

S2O5N7C31H31 (1)

Stoich.:

A2B5C7D31E31 (1)

Weight, g/mol:

611.14067

ΔHf, kcal/mol:

-61.18

Dipole, Da:

9.95

IP(EA), eV:

 -8.31(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3Z)-7-bromo-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)N3CCN(CC3)C4=NC=NC5=C4C6=CC(=C(C=C6N5)OC)OC

DOS

IR

Vibrations