Geometry & MOs

Info

ID:	35615
PubChem CID:	7980102
Reduced:	N2S2O3C17H20 (1)
Stoich.:	A2B2C3D17E20 (1)
Weight, g/mol:	286.148141
ΔH_f, kcal/mol:	-93.24
Dipole, Da:	2.34
IP(EA), eV:	-9.11(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-cyano-3-(4-fluorophenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N2[C@H](C(=C(N=C2S1)C)C(=O)OCC(C)C)C3=CC=CS3

DOS

IR

Vibrations