Geometry & MOs

Info

ID:	184354
PubChem CID:	77150451
Reduced:	NOSC8H10 (3)
Stoich.:	ABCD8E10 (3)
Weight, g/mol:	535.252559
ΔH_f, kcal/mol:	-14.92
Dipole, Da:	3.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751491
Charge, e:	0

Chem-info

IUPAC name:

N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-1-(5-chloro-2-fluorophenyl)-3H-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide

Drug info:

PubChemData

Smile

CN1C=CN=C1SCCC[N+]23CCC(CC2)C(C3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O

DOS

IR

Vibrations