Geometry & MOs

Info

ID:	38096
PubChem CID:	8026961
Reduced:	ClON3H19C21 (1)
Stoich.:	ABC3D19E21 (1)
Weight, g/mol:	400.130218
ΔH_f, kcal/mol:	45.75
Dipole, Da:	5.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.097665
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chlorophenyl)-2-[2-methoxyethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]acetamide

Drug info:

PubChemData

Smile

C[C@H](C1=CC2=CC=CC=C2C=C1)[NH2+]CC3=NC(=O)C4=C(N3)C=C(C=C4)Cl

DOS

IR

Vibrations