Geometry & MOs

Info

ID:	378944
PubChem CID:	134228462
Reduced:	OF5N5C16H16 (1)
Stoich.:	AB5C5D16E16 (1)
Weight, g/mol:	479.244501
ΔH_f, kcal/mol:	-233.46
Dipole, Da:	5.31
IP(EA), eV:	-8.85(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-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