Geometry & MOs

Info

ID:

16502

PubChem CID:

471463

Reduced:

SN2O5C33H34 (1)

Stoich.:

AB2C5D33E34 (1)

Weight, g/mol:

570.218843

ΔHf, kcal/mol:

-140.35

Dipole, Da:

9.92

IP(EA), eV:

 -8.06(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-tert-butyl-4-[[6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1NC(=O)C2=CC=C(C=C2)C#N)C(C)(C)C)SC3=C(OC(CC3=O)(C)CCC4=CC=C(C=C4)O)O

DOS

IR

Vibrations