Geometry & MOs

Info

ID:

334271

PubChem CID:

127252823

Reduced:

SO4N6C31H32 (1)

Stoich.:

AB4C6D31E32 (1)

Weight, g/mol:

678.39925

ΔHf, kcal/mol:

2.08

Dipole, Da:

8.96

IP(EA), eV:

 -8.72(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-methoxyethyl)butanamide

Drug info:

PubChemData

Smile

CSCC[C@@H](C1=NC2=CC=CC=C2N1)NC(=O)[C@@H]3CC4=C(C=CC(=C4)[N+](=O)[O-])N5[C@H]3C6CC(C5)C7=CC=CC(=O)N7C6

DOS

IR

Vibrations