Geometry & MOs

Info

ID:

314325

PubChem CID:

126621369

Reduced:

N5O6C16H31 (1)

Stoich.:

A5B6C16D31 (1)

Weight, g/mol:

607.217464

ΔHf, kcal/mol:

-239.41

Dipole, Da:

3.04

IP(EA), eV:

 -9.54(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)phenyl]-4-methyl-4-methylsulfinothioylpentanamide

Drug info:

PubChemData

Smile

CC(N(COC)C1=NC(=NC(=N1)C(COC)COC)N(COC)C(C)O)O

DOS

IR

Vibrations