Geometry & MOs

Info

ID:	416953
PubChem CID:	135090899
Reduced:	ClN3O3C19H22 (1)
Stoich.:	AB3C3D19E22 (1)
Weight, g/mol:	405.205242
ΔH_f, kcal/mol:	-72.18
Dipole, Da:	7.69
IP(EA), eV:	-8.92(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-3-benzyl-4-hydroxy-1-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C(=O)N2CCC3(CC2)C4=C(CCO3)C=C(C=C4)OC)Cl

DOS

IR

Vibrations