Geometry & MOs

Info

ID:

334148

PubChem CID:

127252700

Reduced:

N6O6C31H34 (1)

Stoich.:

A6B6C31D34 (1)

Weight, g/mol:

582.226054

ΔHf, kcal/mol:

-108.98

Dipole, Da:

4.97

IP(EA), eV:

 -8.66(-1.04)

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-1,2,4-triazol-5-yl)butanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NCC1=NN=C2N1C=CC=C2)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations