Geometry & MOs

Info

ID:

334236

PubChem CID:

127252788

Reduced:

NO7H19C25 (1)

Stoich.:

AB7C19D25 (1)

Weight, g/mol:

679.311832

ΔHf, kcal/mol:

-156.06

Dipole, Da:

4.34

IP(EA), eV:

 -8.36(-1.57)

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-[(5Z)-5-indol-2-ylidene-1,2-dihydro-1,2,4-triazol-3-yl]-3-methylpentanamide

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CC5=CC=C(O5)C(=O)OC)OC

DOS

IR

Vibrations