Geometry & MOs

Info

ID:	133869
PubChem CID:	51605110
Reduced:	FO2N4C21H28 (1)
Stoich.:	AB2C4D21E28 (1)
Weight, g/mol:	386.211804
ΔH_f, kcal/mol:	-52.53
Dipole, Da:	1.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753105
Charge, e:	0

Chem-info

IUPAC name:

3-acetyl-N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide

Drug info:

PubChemData

Smile

CC(=O)C1=NNC(=C1)C(=O)N(C)C[C@H]2CCC[NH+](C2)CCC3=CC=CC=C3F

DOS

IR

Vibrations