Geometry & MOs

Info

ID:

162808

PubChem CID:

57570977

Reduced:

NS2O3C9H16 (2)

Stoich.:

AB2C3D9E16 (2)

Weight, g/mol:

881.349206

ΔHf, kcal/mol:

-257.69

Dipole, Da:

12.8

IP(EA), eV:

 -9.1(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethyl]-4-methyl-4-(methyldisulfanyl)pentanamide

Drug info:

PubChemData

Smile

CC(C)(CN(C)CCCC1=CC(=NC(=C1)COS(=O)(=O)C)COS(=O)(=O)C)SSC

DOS

IR

Vibrations