Geometry & MOs

Info

ID:	138759
PubChem CID:	52422019
Reduced:	ClSO2N3H17C24 (1)
Stoich.:	ABC2D3E17F24 (1)
Weight, g/mol:	387.20591
ΔH_f, kcal/mol:	68.73
Dipole, Da:	7.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.296711
Charge, e:	0

Chem-info

IUPAC name:

2-N-[4-(diethylamino)phenyl]-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=CC=C(O2)/C=C\3/C(=N)[N+]4=C(CSC4=NC3=O)C5=CC=CC=C5)Cl

DOS

IR

Vibrations