Geometry & MOs

Info

ID:	85912
PubChem CID:	49880108
Reduced:	ClN3O4C20H27 (1)
Stoich.:	AB3C4D20E27 (1)
Weight, g/mol:	384.122728
ΔH_f, kcal/mol:	-104.2
Dipole, Da:	4.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

4-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)quinazoline;chloride

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C(=CN=C2C=C1)C(=O)OCC)NCCN3CCOCC3.[Cl-]

DOS

IR

Vibrations