Geometry & MOs

Info

ID:

436060

PubChem CID:

135193647

Reduced:

S3N5O10C31H51 (1)

Stoich.:

A3B5C10D31E51 (1)

Weight, g/mol:

923.23911

ΔHf, kcal/mol:

-397.09

Dipole, Da:

3.21

IP(EA), eV:

 -8.74(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aS)-3-[3-[[8-[4-[2-(1-iodoethylamino)ethoxy]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Drug info:

PubChemData

Smile

C=C1NC2CSC(C2N1)CCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCSSCCC(=O)ON3C(=O)CCC3=O

DOS

IR

Vibrations