Geometry & MOs

Info

ID:	193722
PubChem CID:	78429840
Reduced:	ClO2N3C21H27 (1)
Stoich.:	AB2C3D21E27 (1)
Weight, g/mol:	384.207587
ΔH_f, kcal/mol:	7.5
Dipole, Da:	5.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.111042
Charge, e:	1

Chem-info

IUPAC name:

1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-(2-phenylethyl)azanium

Drug info:

PubChemData

Smile

CC(=NN1CC[NH+](CC1)CC2=CC=CC=C2Cl)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations