Geometry & MOs

Info

ID:	367056
PubChem CID:	127323039
Reduced:	ClN3C12H14 (1)
Stoich.:	AB3C12D14 (1)
Weight, g/mol:	318.241962
ΔH_f, kcal/mol:	40.6
Dipole, Da:	5.13
IP(EA), eV:	-9.01(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[6-[methyl-(4-methylcyclohexyl)amino]pyrimidin-4-yl]piperidin-3-yl]methanol

Drug info:

PubChemData

Smile

CC1CCCCN1C2=C(C=C(C=N2)C#N)Cl

DOS

IR

Vibrations