Geometry & MOs

Info

ID:

379223

PubChem CID:

134356843

Reduced:

N3O9C47H49 (1)

Stoich.:

A3B9C47D49 (1)

Weight, g/mol:

933.431278

ΔHf, kcal/mol:

-222.78

Dipole, Da:

7.12

IP(EA), eV:

 -8.53(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[3-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-3-methylbutoxy]-4-methylpentanoate

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(C=C1)OCCOC2=CC(=CC(=C2)COC3=C(C=C4C(=C3)N=C[C@@H]5CCCCN5C4=O)OC)COC6=C(C=C7C(=C6)N=C[C@@H]8CCCCC8C7=O)OC

DOS

IR

Vibrations