Geometry & MOs

Info

ID:	418744
PubChem CID:	135106677
Reduced:	N7O9C36H49 (1)
Stoich.:	A7B9C36D49 (1)
Weight, g/mol:	271.102
ΔH_f, kcal/mol:	-280.56
Dipole, Da:	10.29
IP(EA), eV:	-8.59(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-1-[(2,6-difluorophenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)C3=C(N=C(C=C3)OC)OC)CC4=CC=CC=C4)[C@@H](C)O

DOS

IR

Vibrations