Geometry & MOs

Info

ID:

334289

PubChem CID:

127252841

Reduced:

N6O8C37H42 (1)

Stoich.:

A6B8C37D42 (1)

Weight, g/mol:

581.230805

ΔHf, kcal/mol:

-102.89

Dipole, Da:

5.85

IP(EA), eV:

 -8.44(-1.05)

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]-4-methylsulfanyl-N-(1H-pyrazol-5-yl)butanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1=NNC(=N1)C2COC3=CC=CC=C3O2)NC4=CC=C5C(=CC4=O)[C@H](CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations