Geometry & MOs

Info

ID:	378924
PubChem CID:	134228440
Reduced:	OF5N5C16H16 (1)
Stoich.:	AB5C5D16E16 (1)
Weight, g/mol:	527.241166
ΔH_f, kcal/mol:	-233.04
Dipole, Da:	4.53
IP(EA), eV:	-8.81(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 5-[5-amino-4-carbamoyl-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azocane-1-carboxylate

Drug info:

PubChemData

Smile

C1CNC[C@H]([C@@H]1OC2=C(C=C(C=C2)NC3=NC=C(C(=N3)N)F)C(F)(F)F)F

DOS

IR

Vibrations