Geometry & MOs

Info

ID:	127866
PubChem CID:	51020349
Reduced:	ClN3O3C16H16 (1)
Stoich.:	AB3C3D16E16 (1)
Weight, g/mol:	454.359951
ΔH_f, kcal/mol:	-38.41
Dipole, Da:	3.5
IP(EA), eV:	-9.43(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,4R)-2-[2,4-bis[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]phenyl]bicyclo[2.2.1]heptane

Drug info:

PubChemData

Smile

C1C[C@@H]2[C@@H](C[C@H]1N2)NC(=O)C3=CC=C(C=C3)OC4=CN=C(O4)Cl

DOS

IR

Vibrations