Geometry & MOs

Info

ID:	304454
PubChem CID:	124602904
Reduced:	BrFSN2O6H26C36 (1)
Stoich.:	ABCD2E6F26G36 (1)
Weight, g/mol:	328.156912
ΔH_f, kcal/mol:	-139.84
Dipole, Da:	7.07
IP(EA), eV:	-9.21(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-4-methylsulfonylbutan-2-yl]-4-(1H-pyrazol-5-yl)piperidine-1-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C2N([C@@H]1C3=CC=C(C=C3)F)C(=O)/C(=C\C4=CC(=C(C=C4)OCC5=CC=C(C=C5)C(=O)O)Br)/S2)C6=CC=CC=C6

DOS

IR

Vibrations