Geometry & MOs

Info

ID:	134290
PubChem CID:	51673218
Reduced:	ON2Cl4H22C24 (1)
Stoich.:	AB2C4D22E24 (1)
Weight, g/mol:	332.143725
ΔH_f, kcal/mol:	-2.06
Dipole, Da:	5.17
IP(EA), eV:	-9.04(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S,4aR,6S)-2-amino-4-(2-fluorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H]2[C@@H](N(N=C2/C(=C/C3=CC=C(C=C3)Cl)/C1)C(=O)C(C)(Cl)Cl)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations