Geometry & MOs

Info

ID:	62637
PubChem CID:	26732584
Reduced:	ClN3O6C15H18 (1)
Stoich.:	AB3C6D15E18 (1)
Weight, g/mol:	495.182792
ΔH_f, kcal/mol:	-185.8
Dipole, Da:	7.84
IP(EA), eV:	-10.34(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-2-cyano-3-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC(=O)NC(C)(C)C)OC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl

DOS

IR

Vibrations