Geometry & MOs

Info

ID:	242604
PubChem CID:	97857573
Reduced:	NSF2O2C17H19 (1)
Stoich.:	ABC2D2E17F19 (1)
Weight, g/mol:	306.241962
ΔH_f, kcal/mol:	-147.51
Dipole, Da:	5.02
IP(EA), eV:	-8.56(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-1-(azepan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]butan-1-one

Drug info:

PubChemData

Smile

C[C@H](C1=C(C=C(C=C1)F)F)NC2=CC=C(C=C2)CCS(=O)(=O)C

DOS

IR

Vibrations