Geometry & MOs

Info

ID:	134168
PubChem CID:	51656936
Reduced:	O2N6C22H27 (1)
Stoich.:	A2B6C22D27 (1)
Weight, g/mol:	357.216475
ΔH_f, kcal/mol:	23.05
Dipole, Da:	5.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764784
Charge, e:	0

Chem-info

IUPAC name:

3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[[2-[(3S)-3-hydroxypiperidin-1-yl]pyridin-3-yl]methyl]propanamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)CN2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4N=N3)C

DOS

IR

Vibrations