Geometry & MOs

Info

ID:	314689
PubChem CID:	126622728
Reduced:	Cl2N2O5H23C26 (1)
Stoich.:	A2B2C5D23E26 (1)
Weight, g/mol:	472.097204
ΔH_f, kcal/mol:	-25.75
Dipole, Da:	16.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.972837
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitroanilino]piperidine-1-carboxylic acid

Drug info:

PubChemData

Smile

C1COCCC1CNC2=C(C=CC(=C2)C(C3=CC=C(C=C3)Cl)(C4=CC=C(C=C4)Cl)C(=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations