Geometry & MOs

Info

ID:

334732

PubChem CID:

127253407

Reduced:

N3O5H23C29 (1)

Stoich.:

A3B5C23D29 (1)

Weight, g/mol:

684.327148

ΔHf, kcal/mol:

-92.12

Dipole, Da:

3.14

IP(EA), eV:

 -8.65(-1.53)

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-[4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methylpentanamide

Drug info:

PubChemData

Smile

CC1=NC2=CC(=C(C=C2C(=O)N1CCN3C4=C(C5=CC=CC=C5C3=O)C(=O)C6=CC=CC=C64)OC)OC

DOS

IR

Vibrations