Geometry & MOs

Info

ID:	136846
PubChem CID:	52111218
Reduced:	O2N4C17H25 (1)
Stoich.:	A2B4C17D25 (1)
Weight, g/mol:	316.189926
ΔH_f, kcal/mol:	-46.39
Dipole, Da:	6.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.106296
Charge, e:	0

Chem-info

IUPAC name:

2-N-(3-methoxypropyl)-4-N-[[(2R)-oxolan-2-yl]methyl]quinazoline-2,4-diamine

Drug info:

PubChemData

Smile

COCCCNC1=NC2=CC=CC=C2C(=[NH+]1)NC[C@H]3CCCO3

DOS

IR

Vibrations