Geometry & MOs

Info

ID:

334917

PubChem CID:

127253723

Reduced:

ClN5O5H18C21 (1)

Stoich.:

AB5C5D18E21 (1)

Weight, g/mol:

654.341735

ΔHf, kcal/mol:

-64.4

Dipole, Da:

2.13

IP(EA), eV:

 -9.03(-1.11)

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-(3-indol-1-ylpropyl)-3-methylpentanamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)N[C@H](C(=O)N2)CC(=O)NCC3=NC(=NO3)COC4=CC=CC=C4Cl

DOS

IR

Vibrations