Geometry & MOs

Info

ID:

334764

PubChem CID:

127253439

Reduced:

N3O6C22H25 (1)

Stoich.:

A3B6C22D25 (1)

Weight, g/mol:

683.368284

ΔHf, kcal/mol:

-203.13

Dipole, Da:

3.53

IP(EA), eV:

 -8.27(-0.52)

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-(1H-benzimidazol-2-yl)pentyl]-3-methylpentanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1CCC2=CN=CN2)C(CC(=O)OC)C3=CC(=C(C=C3)OC)O)O

DOS

IR

Vibrations