Geometry & MOs

Info

ID:	176330
PubChem CID:	76034624
Reduced:	N3O5C16H18 (1)
Stoich.:	A3B5C16D18 (1)
Weight, g/mol:	333.132471
ΔH_f, kcal/mol:	-96.45
Dipole, Da:	7.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.878584
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(2,4-dioxo-4aH-quinazolin-3-yl)pentanoylamino]propanoic acid

Drug info:

PubChemData

Smile

CCCC(C(=O)NCCC(=O)[O-])N1C(=O)C2C=CC=CC2=NC1=O

DOS

IR

Vibrations