Geometry & MOs

Info

ID:

177687

PubChem CID:

76216414

Reduced:

N3O4H18C20 (1)

Stoich.:

A3B4C18D20 (1)

Weight, g/mol:

401.098726

ΔHf, kcal/mol:

-72.16

Dipole, Da:

5.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.060347

Charge, e:

 0

Chem-info

IUPAC name:

6-hydroxy-5-(indol-3-ylidenemethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=O)C(=CNC3=CC(=C(C=C3)[O-])C(=O)O)C(=N2)C)C

DOS

IR

Vibrations