Geometry & MOs

Info

ID:	167620
PubChem CID:	74848570
Reduced:	ClN3O3C16H21 (1)
Stoich.:	AB3C3D16E21 (1)
Weight, g/mol:	386.127144
ΔH_f, kcal/mol:	-127.21
Dipole, Da:	2.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.046358
Charge, e:	1

Chem-info

IUPAC name:

2-(7-chloro-2,4-dioxo-3-propyl-4aH-quinazolin-1-ium-1-yl)-N-(3-methylphenyl)acetamide

Drug info:

PubChemData

Smile

CCCNC(=O)C[N+]1=C2C=C(C=CC2C(=O)N(C1=O)CCC)Cl

DOS

IR

Vibrations