Geometry & MOs

Info

ID:

334407

PubChem CID:

127252959

Reduced:

SN2O9C28H28 (1)

Stoich.:

AB2C9D28E28 (1)

Weight, g/mol:

414.153934

ΔHf, kcal/mol:

-305.62

Dipole, Da:

12.7

IP(EA), eV:

 -9.22(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide

Drug info:

PubChemData

Smile

CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)/C(=C(/C)\NC4=CC(=C(C=C4)N5CCCS5(=O)=O)OC)/C3=O)O2)C)C(=O)C)O

DOS

IR

Vibrations