Geometry & MOs

Info

ID:

187451

PubChem CID:

77572953

Reduced:

N2O5C41H44 (1)

Stoich.:

A2B5C41D44 (1)

Weight, g/mol:

446.177647

ΔHf, kcal/mol:

-151.27

Dipole, Da:

3.45

IP(EA), eV:

 -8.72(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-propan-2-yl-4-[4-[[4-(3-pyrrol-1-ylpropoxy)phenyl]methyl]-5-sulfanylidene-1,2,4-triazol-3-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)OC2=CC3=C(CCN(C3C(=O)NC(CC4=CC=C(C=C4)C5=CC=CC=C5)C(=O)O)C(=O)C6CCCC6)C=C2

DOS

IR

Vibrations