Geometry & MOs

Info

ID:

191101

PubChem CID:

78103629

Reduced:

ClN4O4H21C24 (1)

Stoich.:

AB4C4D21E24 (1)

Weight, g/mol:

701.284949

ΔHf, kcal/mol:

-98.9

Dipole, Da:

10.16

IP(EA), eV:

 -9.11(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[3-(methylamino)prop-1-ynyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)C2=NC=C(C=C2)C3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4Cl)C(=O)O

DOS

IR

Vibrations