Geometry & MOs

Info

ID:

334288

PubChem CID:

127252840

Reduced:

N6O7C36H42 (1)

Stoich.:

A6B7C36D42 (1)

Weight, g/mol:

698.306412

ΔHf, kcal/mol:

-145.9

Dipole, Da:

4.28

IP(EA), eV:

 -8.62(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1=NNC(=N1)COC2=CC=CC=C2)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations