Geometry & MOs

Info

ID:	174586
PubChem CID:	75789025
Reduced:	F2N2O2C19H19 (1)
Stoich.:	A2B2C2D19E19 (1)
Weight, g/mol:	391.21543
ΔH_f, kcal/mol:	-71.4
Dipole, Da:	14.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.120974
Charge, e:	0

Chem-info

IUPAC name:

2-butyl-6-[[5-(1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

C[NH+](C)C(CNC(=O)C1=CC2=C(O1)C(=CC=C2)F)C3=CC=C(C=C3)F

DOS

IR

Vibrations