Geometry & MOs

Info

ID:	132745
PubChem CID:	51411998
Reduced:	ClNO5H15C21 (1)
Stoich.:	ABC5D15E21 (1)
Weight, g/mol:	274.131742
ΔH_f, kcal/mol:	-88.92
Dipole, Da:	7.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.959303
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R)-2-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=C(OC3=C(C2=O)C=C(C=C3)Cl)[NH+]=C(C4=CC=CO4)O

DOS

IR

Vibrations