Geometry & MOs

Info

ID:	418801
PubChem CID:	135106826
Reduced:	SF3O3N5C14H22 (1)
Stoich.:	AB3C3D5E14F22 (1)
Weight, g/mol:	354.157957
ΔH_f, kcal/mol:	-245.9
Dipole, Da:	2.91
IP(EA), eV:	-9.17(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CN(C)C1=NC(=CC(=N1)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)C(F)(F)F

DOS

IR

Vibrations