Geometry & MOs

Info

ID:

308564

PubChem CID:

126497026

Reduced:

SN5O11C39H45 (1)

Stoich.:

AB5C11D39E45 (1)

Weight, g/mol:

569.04477

ΔHf, kcal/mol:

-396.29

Dipole, Da:

8.85

IP(EA), eV:

 -8.51(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(12aS)-9-[[3-(iodomethyl)-5-nitrophenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](C)C(=O)NC1=CC(=CC(=C1)COS(=O)(=O)C)COC2=C(C=C3C(=C2)N=C[C@@H]4CC5=CC=CC=C5N4C3=O)OC)NC(=O)CCCCC(=O)OC

DOS

IR

Vibrations