Geometry & MOs

Info

ID:

334066

PubChem CID:

127252618

Reduced:

O2N3H15C21 (1)

Stoich.:

A2B3C15D21 (1)

Weight, g/mol:

626.252269

ΔHf, kcal/mol:

31.74

Dipole, Da:

1.33

IP(EA), eV:

 -9.04(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCN5C=CN=C5

DOS

IR

Vibrations