Geometry & MOs

Info

ID:	231068
PubChem CID:	87572552
Reduced:	PN4C16H36 (1)
Stoich.:	AB4C16D36 (1)
Weight, g/mol:	321.083744
ΔH_f, kcal/mol:	9.52
Dipole, Da:	2.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761653
Charge, e:	0

Chem-info

IUPAC name:

4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazoline-2-carbaldehyde

Drug info:

PubChemData

Smile

CCCCCCCC[P+](CC)(CC)CC.C(#N)N.C(#N)N

DOS

IR

Vibrations