Geometry & MOs

Info

ID:

47312

PubChem CID:

10531439

Reduced:

Cl2N3O7C27H39 (1)

Stoich.:

A2B3C7D27E39 (1)

Weight, g/mol:

588.248504

ΔHf, kcal/mol:

-320.13

Dipole, Da:

10.21

IP(EA), eV:

 -8.58(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2,4-dioxo-5-phenyl-3-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

Drug info:

PubChemData

Smile

COC(=O)CC[C@@H](C(=O)OC)[NH2+]CCCC(=O)N(C[C@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)[NH3+])O.[Cl-].[Cl-]

DOS

IR

Vibrations