Geometry & MOs

Info

ID:

334579

PubChem CID:

127253254

Reduced:

N6O7C31H40 (1)

Stoich.:

A6B7C31D40 (1)

Weight, g/mol:

428.169585

ΔHf, kcal/mol:

-178.89

Dipole, Da:

2.21

IP(EA), eV:

 -8.66(-0.69)

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-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1=NNC(=N1)COC)NC2=CC=C3C(=CC2=O)[C@H](CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations