Geometry & MOs

Info

ID:	136022
PubChem CID:	51967624
Reduced:	S2N3O4C24H34 (1)
Stoich.:	A2B3C4D24E34 (1)
Weight, g/mol:	319.108754
ΔH_f, kcal/mol:	-112.14
Dipole, Da:	21.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.848437
Charge, e:	0

Chem-info

IUPAC name:

[1-(3-chlorophenyl)-4-hydroxypyrazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CCN([C@H]1CC[NH+](C1)[C@@H](C)C2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

DOS

IR

Vibrations