Geometry & MOs

Info

ID:

334968

PubChem CID:

127253774

Reduced:

NO7H25C28 (1)

Stoich.:

AB7C25D28 (1)

Weight, g/mol:

660.363533

ΔHf, kcal/mol:

-178.15

Dipole, Da:

4.74

IP(EA), eV:

 -8.43(-1.47)

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OCC(CN2C3=C(C4=C(C2=O)C(=C(C=C4)OC)OC)C(=O)C5=CC=CC=C53)O

DOS

IR

Vibrations