Geometry & MOs

Info

ID:	444017
PubChem CID:	135261046
Reduced:	N2O2C8H9 (2)
Stoich.:	A2B2C8D9 (2)
Weight, g/mol:	424.130218
ΔH_f, kcal/mol:	-55.73
Dipole, Da:	5.91
IP(EA), eV:	-9.06(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[[5-[(3-chlorophenyl)methyl]-6,7-dihydropyrimido[4,5-b][1,4]oxazin-4-yl]amino]ethyl]benzoic acid

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)C(=O)OC)NC2=NC=CC(=C2[N+](=O)[O-])NC

DOS

IR

Vibrations