Geometry & MOs

Info

ID:	90072
PubChem CID:	49966170
Reduced:	ClN2O3H17C18 (1)
Stoich.:	AB2C3D17E18 (1)
Weight, g/mol:	220.084792
ΔH_f, kcal/mol:	-87.49
Dipole, Da:	4.44
IP(EA), eV:	-9.19(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-oxo-1,3-diazinan-1-yl)benzoic acid

Drug info:

PubChemData

Smile

C1CN(C(=O)N(C1)C2=CC=CC(=C2)C(=O)O)CC3=CC(=CC=C3)Cl

DOS

IR

Vibrations