Geometry & MOs

Info

ID:

334840

PubChem CID:

127253646

Reduced:

N5O6C37H43 (1)

Stoich.:

A5B6C37D43 (1)

Weight, g/mol:

643.213441

ΔHf, kcal/mol:

-148.64

Dipole, Da:

10.79

IP(EA), eV:

 -8.3(-0.97)

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)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)N4CCC[C@H]4C5=NC6=CC=CC=C6N5C)OC)OC)OC

DOS

IR

Vibrations