Geometry & MOs

Info

ID:

16456

PubChem CID:

469649

Reduced:

O3N8C41H48 (1)

Stoich.:

A3B8C41D48 (1)

Weight, g/mol:

700.384937

ΔHf, kcal/mol:

5.3

Dipole, Da:

2.45

IP(EA), eV:

 -8.14(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(propylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one

Drug info:

PubChemData

Smile

CCCNC1=NNC2=C1C=C(C=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC5=C(C=C4)NN=C5NCCC)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7

DOS

IR

Vibrations