Geometry & MOs

Info

ID:	245204
PubChem CID:	99437876
Reduced:	SN4O4C24H30 (1)
Stoich.:	AB4C4D24E30 (1)
Weight, g/mol:	488.16306
ΔH_f, kcal/mol:	-116.47
Dipole, Da:	8.06
IP(EA), eV:	-8.32(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-1-[4-(3-carbamoylpyrazol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)/C=C/S(=O)(=O)NCC(=O)NC2=CC=C(C=C2)CN3CCC[C@H](C3)C(=O)N

DOS

IR

Vibrations