Geometry & MOs

Info

ID:	85934
PubChem CID:	49880334
Reduced:	Cl2O3N4H19C22 (1)
Stoich.:	A2B3C4D19E22 (1)
Weight, g/mol:	314.069629
ΔH_f, kcal/mol:	24.61
Dipole, Da:	2.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.151762
Charge, e:	-1

Chem-info

IUPAC name:

3-[(6-methylquinazolin-4-yl)amino]benzoic acid;chloride

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C(C(=CN=C12)C(=O)O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C)Cl.[Cl-]

DOS

IR

Vibrations