Geometry & MOs

Info

ID:	324373
PubChem CID:	126677534
Reduced:	SF3O3N7C30H30 (1)
Stoich.:	AB3C3D7E30F30 (1)
Weight, g/mol:	306.173213
ΔH_f, kcal/mol:	-173.3
Dipole, Da:	0.52
IP(EA), eV:	-8.92(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[(3S,4R)-4-(4-hydroxyphenyl)piperidin-3-yl]ethyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(C)C)N\2C(CS/C2=N\C(=O)NC3=NC=C(C=C3)CCC4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)O

DOS

IR

Vibrations