Geometry & MOs

Info

ID:	431206
PubChem CID:	135171276
Reduced:	N3C8H9 (1)
Stoich.:	A3B8C9 (1)
Weight, g/mol:	401.161853
ΔH_f, kcal/mol:	59.69
Dipole, Da:	2.77
IP(EA), eV:	-10.22(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-chloro-5-methyl-6-[4-[(3-methyl-4H-quinazolin-6-yl)oxy]piperidin-1-yl]pyrimidin-2-yl]methanol

Drug info:

PubChemData

Smile

CC1=C(N=NC(=C1C#N)C)C

DOS

IR

Vibrations