Geometry & MOs

Info

ID:

439336

PubChem CID:

135229107

Reduced:

PS2N3O6C33H46 (1)

Stoich.:

AB2C3D6E33F46 (1)

Weight, g/mol:

607.217464

ΔHf, kcal/mol:

-298.5

Dipole, Da:

6.88

IP(EA), eV:

 -9.04(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide

Drug info:

PubChemData

Smile

CC(CCC(=O)NCCCCCCOP(=O)(C)O)SSCCNC(=O)CCC(=O)N1CC2=CC=CC=C2/C=C\C3=CC=CC=C31

DOS

IR

Vibrations