Geometry & MOs

Info

ID:	56557
PubChem CID:	17436302
Reduced:	SO3N5C23H31 (1)
Stoich.:	AB3C5D23E31 (1)
Weight, g/mol:	410.185509
ΔH_f, kcal/mol:	-82.16
Dipole, Da:	8.54
IP(EA), eV:	-8.62(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-phenyl-4-(2-pyridin-3-ylquinazolin-4-yl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)CC(=O)NCCC3=CNC4=CC=CC=C43)C

DOS

IR

Vibrations