Geometry & MOs

Info

ID:

334147

PubChem CID:

127252699

Reduced:

N5O8C35H41 (1)

Stoich.:

A5B8C35D41 (1)

Weight, g/mol:

586.253983

ΔHf, kcal/mol:

-42.08

Dipole, Da:

5.76

IP(EA), eV:

 -8.1(-0.64)

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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NCCC1=NC(=NO1)C2=CC=CO2)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations