Geometry & MOs

Info

ID:	297489
PubChem CID:	117618876
Reduced:	O2N4C49H55 (1)
Stoich.:	A2B4C49D55 (1)
Weight, g/mol:	333.184112
ΔH_f, kcal/mol:	-11.25
Dipole, Da:	1.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.171765
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-methylphenyl)piperidin-1-yl]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N2C=C([N+](=C2O)C3=C(C=C(C=C3C)C)C)C4=CC=C(C=C4)C5=CN(C(N5C6=C(C=C(C=C6C)C)C)(C)O)C7=C(C=C(C=C7C)C)C)C

DOS

IR

Vibrations