Geometry & MOs

Info

ID:	62640
PubChem CID:	26732595
Reduced:	ClN3O6C16H18 (1)
Stoich.:	AB3C6D16E18 (1)
Weight, g/mol:	468.125612
ΔH_f, kcal/mol:	-179.1
Dipole, Da:	5.79
IP(EA), eV:	-10.02(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-2-cyano-3-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC(=O)NC1CCCC1)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations