Geometry & MOs

Info

ID:

334828

PubChem CID:

127253634

Reduced:

ClN3O5H24C25 (1)

Stoich.:

AB3C5D24E25 (1)

Weight, g/mol:

649.347549

ΔHf, kcal/mol:

-113.78

Dipole, Da:

8.47

IP(EA), eV:

 -8.91(-0.57)

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]-3-methyl-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pentanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCN4C=NC5=CC=CC=C54

DOS

IR

Vibrations