Geometry & MOs

Info

ID:	445963
PubChem CID:	135270071
Reduced:	SO2N5C24H31 (1)
Stoich.:	AB2C5D24E31 (1)
Weight, g/mol:	491.21551
ΔH_f, kcal/mol:	28.71
Dipole, Da:	6.95
IP(EA), eV:	-7.94(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-butan-2-ylsulfanylphenyl)-3-[3-[5-[(2-fluoroethylamino)methyl]cyclohepta-1,4,6-trien-1-yl]-1,2-oxazol-5-yl]pyrazin-2-amine

Drug info:

PubChemData

Smile

CC1=C(CCC=C1)C2=NN(C(O2)C3=C(N(CC(=N3)C4=CC=C(C=C4)S(=O)C(C)C)C)N)C

DOS

IR

Vibrations