Geometry & MOs

Info

ID:

425928

PubChem CID:

135132391

Reduced:

ClO2F3N7H13C22 (1)

Stoich.:

AB2C3D7E13F22 (1)

Weight, g/mol:

1220.482346

ΔHf, kcal/mol:

-40.41

Dipole, Da:

7.26

IP(EA), eV:

 -9.61(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-bis(3-methylsulfanylpropanoylamino)pyridine-4-carboxamide

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2C(=CC1=O)N3C(=C(C=N3)C(=O)NC4=CC(=C(N=C4)N5N=CC=N5)Cl)C(F)(F)F

DOS

IR

Vibrations