Geometry & MOs

Info

ID:

334380

PubChem CID:

127252932

Reduced:

N2O5H12C16 (1)

Stoich.:

A2B5C12D16 (1)

Weight, g/mol:

685.311163

ΔHf, kcal/mol:

-113.97

Dipole, Da:

3.81

IP(EA), eV:

 -8.75(-1.26)

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-[4-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylpentanamide

Drug info:

PubChemData

Smile

COC1=CNC(=CC1=O)C(=O)NC2=CC3=C(C=C2)OC=CC3=O

DOS

IR

Vibrations