Geometry & MOs

Info

ID:	419033
PubChem CID:	135107369
Reduced:	SN2O2C16H22 (1)
Stoich.:	AB2C2D16E22 (1)
Weight, g/mol:	369.168856
ΔH_f, kcal/mol:	-16.82
Dipole, Da:	4.4
IP(EA), eV:	-8.9(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S)-4-benzyl-1-(4,6-dimethylpyrimidine-5-carbonyl)-3-hydroxypiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(S1)CN2C[C@H]([C@H](C2)OC)CC3=CC(=NO3)C

DOS

IR

Vibrations