Geometry & MOs

Info

ID:	378941
PubChem CID:	134228458
Reduced:	FO3N8C14H15 (1)
Stoich.:	AB3C8D14E15 (1)
Weight, g/mol:	595.22855
ΔH_f, kcal/mol:	-25.12
Dipole, Da:	3.5
IP(EA), eV:	-8.78(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 5-[5-amino-4-carbamoyl-3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azocane-1-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC2=NC=C(C(=N2)N)F)N3C(=O)N(N=N3)CCO

DOS

IR

Vibrations