Geometry & MOs

Info

ID:	232109
PubChem CID:	87575541
Reduced:	SCl3F3N11O11C63H65 (1)
Stoich.:	AB3C3D11E11F63G65 (1)
Weight, g/mol:	115.063329
ΔH_f, kcal/mol:	-372.53
Dipole, Da:	8.27
IP(EA), eV:	-8.32(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-hydroxyethenyl(methyl)amino]ethenol

Drug info:

Smile

CN(C)S(=O)(=O)NC1CCC(CC1)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)OC.COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OC4CCOCC4.C1COC[C@H]1OC2=CC3=C(N=CNC3=CC2=O)NC4=CC(=C(C=C4)F)Cl

DOS

IR

Vibrations