Geometry & MOs

Info

ID:	139848
PubChem CID:	52606784
Reduced:	ClFO2N4C25H28 (1)
Stoich.:	ABC2D4E25F28 (1)
Weight, g/mol:	426.202896
ΔH_f, kcal/mol:	-63.97
Dipole, Da:	1.89
IP(EA), eV:	-9.16(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 3-[[2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]methylcarbamoyl]-5-nitrobenzoate

Drug info:

PubChemData

Smile

C[C@@H]1CN(CCO1)[C@@H](CNC(=O)C2=C(N(N=C2)C3=CC=CC=C3C)C)C4=C(C=CC=C4Cl)F

DOS

IR

Vibrations