Geometry & MOs

Info

ID:

334885

PubChem CID:

127253691

Reduced:

O4N5H29C31 (1)

Stoich.:

A4B5C29D31 (1)

Weight, g/mol:

715.30397

ΔHf, kcal/mol:

-9.08

Dipole, Da:

10.22

IP(EA), eV:

 -8.62(-1.33)

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-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide

Drug info:

PubChemData

Smile

C1CN(CC2=C1NC3=CC=CC=C23)C(=O)[C@@H]4CC5=C(C=CC(=C5)[N+](=O)[O-])N6[C@H]4C7CC(C6)C8=CC=CC(=O)N8C7

DOS

IR

Vibrations