Geometry & MOs

Info

ID:	34664
PubChem CID:	7978795
Reduced:	ClN3O3C17H24 (1)
Stoich.:	AB3C3D17E24 (1)
Weight, g/mol:	407.141197
ΔH_f, kcal/mol:	-94.86
Dipole, Da:	7.81
IP(EA), eV:	-9.58(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)/C=C/C(=O)O[C@H](C)C(=O)NC2CC2)Cl

DOS

IR

Vibrations