Geometry & MOs

Info

ID:	133049
PubChem CID:	51468048
Reduced:	SN3O3C24H24 (1)
Stoich.:	AB3C3D24E24 (1)
Weight, g/mol:	388.189926
ΔH_f, kcal/mol:	-6.9
Dipole, Da:	15.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.934485
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-N-phenylpiperidine-3-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C2[C@H]([NH+](CCC2=C1)CC3=CC(=O)N4C=CSC4=N3)C5=CC=CC=C5)OC

DOS

IR

Vibrations