Geometry & MOs

Info

ID:	298050
PubChem CID:	117647398
Reduced:	FO3N8C25H31 (1)
Stoich.:	AB3C8D25E31 (1)
Weight, g/mol:	477.194296
ΔH_f, kcal/mol:	-107.69
Dipole, Da:	6.23
IP(EA), eV:	-8.72(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-6-(3-chloroanilino)-3-fluoropyridin-2-yl]amino]cyclohexyl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC2=C(C=C(C(=N2)NC3=CC(=CC=C3)N4C=CN=N4)C(=O)N)F

DOS

IR

Vibrations