Geometry & MOs

Info

ID:	186026
PubChem CID:	77381535
Reduced:	N6O7C20H32 (1)
Stoich.:	A6B7C20D32 (1)
Weight, g/mol:	346.142976
ΔH_f, kcal/mol:	-270.47
Dipole, Da:	8.06
IP(EA), eV:	-8.91(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[3-(4-acetylphenyl)prop-2-ynylamino]methyl]-2-amino-6H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC(C)C(C(=O)C(CC(=O)O)N)(C(=O)O)NC(=O)C1CCN1C(=O)C2CCCN(C2)C(=N)N

DOS

IR

Vibrations