Geometry & MOs

Info

ID:

334515

PubChem CID:

127253190

Reduced:

N4O5C26H26 (1)

Stoich.:

A4B5C26D26 (1)

Weight, g/mol:

606.316583

ΔHf, kcal/mol:

-150.28

Dipole, Da:

5.78

IP(EA), eV:

 -8.43(-0.48)

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-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pentanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1CCC2=CN=CN2)C(CC(=O)OC)C3=CC4=C5C(=CC=C4)CCN5C3=O)O

DOS

IR

Vibrations