Geometry & MOs

Info

ID:

47398

PubChem CID:

10532352

Reduced:

SCl2N2O5C34H38 (1)

Stoich.:

AB2C2D5E34F38 (1)

Weight, g/mol:

660.331171

ΔHf, kcal/mol:

-173.0

Dipole, Da:

7.73

IP(EA), eV:

 -8.98(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[[3-(methylcarbamoyl)phenyl]methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-methylbenzamide

Drug info:

PubChemData

Smile

CN(CC(CC[NH+]1CCC2(CC1)C3=CC=CC=C3CS2)C4=CC(C(C=C4)Cl)Cl)C(=O)C5=CC=CC=C5.C(=C/C(=O)[O-])\C(=O)O

DOS

IR

Vibrations