Geometry & MOs

Info

ID:

334026

PubChem CID:

127252578

Reduced:

N2O4H20C27 (1)

Stoich.:

A2B4C20D27 (1)

Weight, g/mol:

614.285283

ΔHf, kcal/mol:

-34.81

Dipole, Da:

5.01

IP(EA), eV:

 -8.27(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CC5=C6C=CNC6=CC=C5)OC

DOS

IR

Vibrations