Geometry & MOs

Info

ID:	297968
PubChem CID:	117644085
Reduced:	SN2O2C14H18 (1)
Stoich.:	AB2C2D14E18 (1)
Weight, g/mol:	493.234999
ΔH_f, kcal/mol:	-57.22
Dipole, Da:	4.79
IP(EA), eV:	-8.56(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2S)-1-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)pyridin-3-yl]amino]pyridin-2-yl]amino]-1-cyclohexylpropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C[C@@H]([C@H](CCSC)N)N1C(=O)C2=CC=CC=C2C1=O

DOS

IR

Vibrations