Geometry & MOs

Info

ID:

334797

PubChem CID:

127253472

Reduced:

N4O6C25H26 (1)

Stoich.:

A4B6C25D26 (1)

Weight, g/mol:

731.302256

ΔHf, kcal/mol:

-201.33

Dipole, Da:

7.08

IP(EA), eV:

 -8.79(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1CCC2=CN=CN2)C(CC(=O)OC)C3=CC4=C(C=C(C=C4)OC)NC3=O)O

DOS

IR

Vibrations