Geometry & MOs

Info

ID:

301843

PubChem CID:

123097442

Reduced:

SN4O5C30H34 (1)

Stoich.:

AB4C5D30E34 (1)

Weight, g/mol:

568.07799

ΔHf, kcal/mol:

-60.16

Dipole, Da:

9.97

IP(EA), eV:

 -8.85(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl 5-[[4-[[(E)-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC=C(O3)C(=O)OC(C)C)CCC4=CC=CC=C4)OC

DOS

IR

Vibrations