Geometry & MOs

Info

ID:

334983

PubChem CID:

127253789

Reduced:

Cl2N4O6H20C25 (1)

Stoich.:

A2B4C6D20E25 (1)

Weight, g/mol:

423.252192

ΔHf, kcal/mol:

-113.19

Dipole, Da:

2.91

IP(EA), eV:

 -8.97(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(N3C(=N2)N=CN3)C4=CC(=C(C=C4)O)Cl)C(=O)[C@]15C(=O)C6=C(O5)C(=C(C=C6OC)OC)Cl

DOS

IR

Vibrations