Geometry & MOs

Info

ID:	85517
PubChem CID:	49876294
Reduced:	ClN4H20C22 (1)
Stoich.:	AB4C20D22 (1)
Weight, g/mol:	381.111829
ΔH_f, kcal/mol:	127.39
Dipole, Da:	4.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

4-N-(furan-2-ylmethyl)-2-N-(4-methoxyphenyl)quinazoline-2,4-diamine;chloride

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC2=NC3=CC=CC=C3C(=N2)NCC4=CC=CC=C4.[Cl-]

DOS

IR

Vibrations