Geometry & MOs

Info

ID:	127597
PubChem CID:	51007923
Reduced:	NCl2O3H13C15 (1)
Stoich.:	AB2C3D13E15 (1)
Weight, g/mol:	356.209993
ΔH_f, kcal/mol:	-91.27
Dipole, Da:	5.23
IP(EA), eV:	-9.16(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3R,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

Drug info:

PubChemData

Smile

C1[C@@H]2C=C[C@H]1[C@@H]([C@H]2C(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)O

DOS

IR

Vibrations