Geometry & MOs

Info

ID:	137604
PubChem CID:	52231965
Reduced:	ClN3O3H25C30 (1)
Stoich.:	AB3C3D25E30 (1)
Weight, g/mol:	467.185844
ΔH_f, kcal/mol:	-9.24
Dipole, Da:	3.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.907923
Charge, e:	0

Chem-info

IUPAC name:

4-phenyl-N-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]quinazolin-2-amine

Drug info:

PubChemData

Smile

CC1=CC=CC=C1[C@H]2CC(=NN2C(=O)CCC(=O)[O-])C3=C(N=C4C=CC(=CC4=C3C5=CC=CC=C5)Cl)C

DOS

IR

Vibrations