Geometry & MOs

Info

ID:	417561
PubChem CID:	135102045
Reduced:	OS2N6C18H24 (1)
Stoich.:	AB2C6D18E24 (1)
Weight, g/mol:	313.14895
ΔH_f, kcal/mol:	29.55
Dipole, Da:	2.07
IP(EA), eV:	-8.79(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S)-1-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(S1)N=CN=C2SCC(=O)N(CCN(C)C)CC3=C(NC=N3)C

DOS

IR

Vibrations