Geometry & MOs

Info

ID:

311252

PubChem CID:

126590067

Reduced:

FN2O3C30H33 (1)

Stoich.:

AB2C3D30E33 (1)

Weight, g/mol:

945.43465

ΔHf, kcal/mol:

-113.82

Dipole, Da:

7.27

IP(EA), eV:

 -9.0(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[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)N4CC5C(C4)C5(C)C)CC(=O)O

DOS

IR

Vibrations