Geometry & MOs

Info

ID:	181851
PubChem CID:	76803357
Reduced:	O3N5C25H30 (1)
Stoich.:	A3B5C25D30 (1)
Weight, g/mol:	461.219368
ΔH_f, kcal/mol:	-35.45
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.851849
Charge, e:	0

Chem-info

IUPAC name:

6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2,4-dimethylpyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)NCC[N+]3=CN=C4C3C(=O)N(C(=O)N4C)C

DOS

IR

Vibrations