Geometry & MOs

Info

ID:

219286

PubChem CID:

85098459

Reduced:

ClSN6O10C29H43 (1)

Stoich.:

ABC6D10E29F43 (1)

Weight, g/mol:

704.3177

ΔHf, kcal/mol:

-438.62

Dipole, Da:

5.09

IP(EA), eV:

 -9.5(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NC3CCCN(C3O)C(=N)N)O)NC(=O)C(CC4=CC(=C(C=C4)OS(=O)(=O)O)Cl)O

DOS

IR

Vibrations