Geometry & MOs

Info

ID:	343475
PubChem CID:	127266648
Reduced:	ClN5C16H18 (1)
Stoich.:	AB5C16D18 (1)
Weight, g/mol:	308.163711
ΔH_f, kcal/mol:	91.57
Dipole, Da:	7.67
IP(EA), eV:	-8.7(0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=NN(C(=C2)NCC3=CN=C(N3C)Cl)C

DOS

IR

Vibrations