Geometry & MOs

Info

ID:	422507
PubChem CID:	135117953
Reduced:	N3O3C19H27 (1)
Stoich.:	A3B3C19D27 (1)
Weight, g/mol:	375.0952
ΔH_f, kcal/mol:	-111.69
Dipole, Da:	2.9
IP(EA), eV:	-8.88(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-3-(cyclopropylmethyl)-1-(2,6-difluorophenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2N=C1CCCNC(=O)[C@@H]3CC[C@@H]([C@@H](C3)OC)O

DOS

IR

Vibrations