Geometry & MOs

Info

ID:	85919
PubChem CID:	49880211
Reduced:	ClN2O5C22H22 (1)
Stoich.:	AB2C5D22E22 (1)
Weight, g/mol:	396.067043
ΔH_f, kcal/mol:	-96.91
Dipole, Da:	10.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.219627
Charge, e:	-1

Chem-info

IUPAC name:

2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]-4-methylphenol;chloride

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C(=CN=C2C=C1)C(=O)OCC)NC3=C(C=CC(=C3)C(=O)O)C.[Cl-]

DOS

IR

Vibrations