Geometry & MOs

Info

ID:

315662

PubChem CID:

126628388

Reduced:

O3N4C30H40 (1)

Stoich.:

A3B4C30D40 (1)

Weight, g/mol:

846.347608

ΔHf, kcal/mol:

-94.86

Dipole, Da:

8.82

IP(EA), eV:

 -7.83(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(5S,5aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[(3Z)-3-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-5-methyl-1,2-dihydropyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=O)/C(=C\2/C(=C(NN2)C)C3=CC=C(C=C3)CN4CCN(CC4)C(=O)OC(C)(C)C)/C=C1C(C)C

DOS

IR

Vibrations