Geometry & MOs

Info

ID:

335090

PubChem CID:

127253896

Reduced:

ClNO6C25H26 (1)

Stoich.:

ABC6D25E26 (1)

Weight, g/mol:

721.358782

ΔHf, kcal/mol:

-196.87

Dipole, Da:

4.87

IP(EA), eV:

 -8.64(-0.48)

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-[3-(1H-indol-3-yl)propyl]-1H-1,2,4-triazol-3-yl]-3-methylpentanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=C(C=CC(=C4)C(C)C)O

DOS

IR

Vibrations