Geometry & MOs

Info

ID:	211058
PubChem CID:	80889846
Reduced:	SN2O2C13H18 (1)
Stoich.:	AB2C2D13E18 (1)
Weight, g/mol:	294.12628
ΔH_f, kcal/mol:	-8.94
Dipole, Da:	5.9
IP(EA), eV:	-8.47(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(ethylamino)-6-imidazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]butan-1-ol

Drug info:

PubChemData

Smile

CCNC1=C(C(=CC=C1)SC2CCCC2)[N+](=O)[O-]

DOS

IR

Vibrations