Geometry & MOs

Info

ID:	127291
PubChem CID:	50997499
Reduced:	FON7H18C22 (1)
Stoich.:	ABC7D18E22 (1)
Weight, g/mol:	421.11637
ΔH_f, kcal/mol:	47.71
Dipole, Da:	8.52
IP(EA), eV:	-9.2(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-hydroxy-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]cyclohexyl]methyl 2-methylprop-2-enoate;2-(methylamino)ethanol

Drug info:

PubChemData

Smile

CC1=CC=CC2=NC(=C(C(=O)N12)C3=CC(=CC=C3)F)C(C)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations