Geometry & MOs

Info

ID:

334324

PubChem CID:

127252876

Reduced:

N2O7C22H24 (1)

Stoich.:

A2B7C22D24 (1)

Weight, g/mol:

684.298156

ΔHf, kcal/mol:

-216.86

Dipole, Da:

5.69

IP(EA), eV:

 -8.8(-0.42)

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]-3-methyl-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]pentanamide

Drug info:

PubChemData

Smile

CN1CCC2=C(C3=C(C(=C2C1=O)OC)OCO3)CNC(=O)C4=C(C=CC=C4OC)OC

DOS

IR

Vibrations