Geometry & MOs

Info

ID:

51060

PubChem CID:

12013678

Reduced:

ClN2O3H25C31 (1)

Stoich.:

AB2C3D25E31 (1)

Weight, g/mol:

446.13972

ΔHf, kcal/mol:

-1.49

Dipole, Da:

3.4

IP(EA), eV:

 -8.74(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,5R,7S)-8-benzoyl-4-chloro-5-(4-methoxyphenyl)-7-methyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@]23C[C@@H](N(C4=CC=CC=C4N2C(=O)[C@H]3Cl)C(=O)C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations