Geometry & MOs

Info

ID:

334963

PubChem CID:

127253769

Reduced:

N3O7H25C27 (1)

Stoich.:

A3B7C25D27 (1)

Weight, g/mol:

639.258065

ΔHf, kcal/mol:

-162.16

Dipole, Da:

5.46

IP(EA), eV:

 -8.68(-0.82)

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-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]propanamide

Drug info:

PubChemData

Smile

COC(=O)CC(C1=CC(=CC=C1)OC2=NC=CC=N2)C3=C(C=CC4=C3O/C(=C\N5CCOCC5)/C4=O)O

DOS

IR

Vibrations