Geometry & MOs

Info

ID:

418407

PubChem CID:

135104580

Reduced:

ClN6O6C39H43 (1)

Stoich.:

AB6C6D39E43 (1)

Weight, g/mol:

330.157957

ΔHf, kcal/mol:

-183.6

Dipole, Da:

10.09

IP(EA), eV:

 -8.54(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5R)-7-[(6-methoxy-2H-chromen-3-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CN(CC(=O)N[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N1)O)CC3=CNC4=CC=CC=C43)C(=O)CCCC5=CC=C(C=C5)Cl)C6=CC=CC=C6

DOS

IR

Vibrations