Geometry & MOs

Info

ID:

334317

PubChem CID:

127252869

Reduced:

N3O6H31C33 (1)

Stoich.:

A3B6C31D33 (1)

Weight, g/mol:

700.322062

ΔHf, kcal/mol:

-153.69

Dipole, Da:

4.36

IP(EA), eV:

 -8.4(-1.6)

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-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCCC(=O)N5C[C@H]6C[C@@H](C5)C7=CC=CC(=O)N7C6)OC

DOS

IR

Vibrations