Geometry & MOs

Info

ID:	187183
PubChem CID:	77541093
Reduced:	Cl2O2F3N6C21H29 (1)
Stoich.:	A2B2C3D6E21F29 (1)
Weight, g/mol:	452.214759
ΔH_f, kcal/mol:	-275.09
Dipole, Da:	3.76
IP(EA), eV:	-9.01(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(N=C2NC3CCCCC3N=C(CCO)N)C(=O)NCC(F)(F)F.Cl.Cl

DOS

IR

Vibrations