Geometry & MOs

Info

ID:

334371

PubChem CID:

127252923

Reduced:

Cl2N3O5H21C25 (1)

Stoich.:

A2B3C5D21E25 (1)

Weight, g/mol:

546.247835

ΔHf, kcal/mol:

-108.38

Dipole, Da:

2.56

IP(EA), eV:

 -9.03(-1.22)

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]-N-(6-methylpyridin-2-yl)propanamide

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)Cl)N5C=CN=C5

DOS

IR

Vibrations