Geometry & MOs

Info

ID:	445389
PubChem CID:	135266752
Reduced:	SO3N6C24H28 (1)
Stoich.:	AB3C6D24E28 (1)
Weight, g/mol:	446.188881
ΔH_f, kcal/mol:	-4.02
Dipole, Da:	5.86
IP(EA), eV:	-7.99(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(2-methoxy-4-methylsulfanylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)S(=O)(=O)C)C2=CC=CC3=CN=C(N=C32)N/C(=C/N)/C=NC4CCNCC4

DOS

IR

Vibrations