Geometry & MOs

Info

ID:

335050

PubChem CID:

127253856

Reduced:

N2O5C20H26 (1)

Stoich.:

A2B5C20D26 (1)

Weight, g/mol:

658.257354

ΔHf, kcal/mol:

-190.35

Dipole, Da:

5.71

IP(EA), eV:

 -8.81(-0.42)

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-(5-phenyl-1H-1,2,4-triazol-3-yl)butanamide

Drug info:

PubChemData

Smile

CN1CCC2=C(C3=C(C(=C2C1=O)OC)OCO3)CNC(=O)CC4CCCC4

DOS

IR

Vibrations