Geometry & MOs

Info

ID:	163298
PubChem CID:	57712862
Reduced:	O5C17H24 (1)
Stoich.:	A5B17C24 (1)
Weight, g/mol:	433.247775
ΔH_f, kcal/mol:	-210.17
Dipole, Da:	1.5
IP(EA), eV:	-9.46(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]benzoate

Drug info:

PubChemData

Smile

C[C@H]1C([C@@H]([C@@H]2C(O1)COC(O2)(C)C)OCC3=CC=CC=C3)O

DOS

IR

Vibrations