Geometry & MOs

Info

ID:

214934

PubChem CID:

85083873

Reduced:

S2N5C16O18H29 (1)

Stoich.:

A2B5C16D18E29 (1)

Weight, g/mol:

643.420989

ΔHf, kcal/mol:

-643.04

Dipole, Da:

4.47

IP(EA), eV:

 -9.71(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(4-ethyl-3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN1CC2C(C(C(C(O2)O)NS(=O)(=O)O)OS(=O)(=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)N(N=O)O

DOS

IR

Vibrations