Geometry & MOs

Info

ID:

162802

PubChem CID:

57570943

Reduced:

S2N3O3C21H35 (1)

Stoich.:

A2B3C3D21E35 (1)

Weight, g/mol:

896.360105

ΔHf, kcal/mol:

-146.03

Dipole, Da:

2.85

IP(EA), eV:

 -8.93(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(CCC(=O)N1CCN(CC1)CCCC2=CC(=NC(=C2)CO)CO)SSC

DOS

IR

Vibrations