Geometry & MOs

Info

ID:

311203

PubChem CID:

126589892

Reduced:

FN2O3C31H35 (1)

Stoich.:

AB2C3D31E35 (1)

Weight, g/mol:

737.316843

ΔHf, kcal/mol:

-139.31

Dipole, Da:

8.7

IP(EA), eV:

 -9.05(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(12aS)-9-[[3-[[2-(ethyldisulfanyl)-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)C2=CC=C(C=C2)OCCC3=CC=C(C=C3)F)N4CCC5(C4)CCCC5)CC(=O)O

DOS

IR

Vibrations