Geometry & MOs

Info

ID:	139189
PubChem CID:	52488566
Reduced:	N2O5C18H28 (1)
Stoich.:	A2B5C18D28 (1)
Weight, g/mol:	396.125612
ΔH_f, kcal/mol:	-217.41
Dipole, Da:	3.87
IP(EA), eV:	-9.29(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2R)-2-hydroxy-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile

Drug info:

PubChemData

Smile

CCCCCC[C@@]1(C(=O)N(C(=O)N1)C[C@H](COCC2=CC=CO2)O)C

DOS

IR

Vibrations