Geometry & MOs

Info

ID:

334876

PubChem CID:

127253682

Reduced:

N3O6H17C19 (1)

Stoich.:

A3B6C17D19 (1)

Weight, g/mol:

641.321334

ΔHf, kcal/mol:

-109.65

Dipole, Da:

11.44

IP(EA), eV:

 -9.2(-1.32)

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-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide

Drug info:

PubChemData

Smile

C1[C@H]2CN(C[C@@H]1C3=CC=C(C(=O)N3C2)[N+](=O)[O-])C(=O)C4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations