Geometry & MOs

Info

ID:	227757
PubChem CID:	87562401
Reduced:	Cl2O2N7C29H31 (1)
Stoich.:	A2B2C7D29E31 (1)
Weight, g/mol:	456.179755
ΔH_f, kcal/mol:	87.6
Dipole, Da:	6.38
IP(EA), eV:	-9.08(-2.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[2-[4-[4-(hydroxycarbamoyl)pyridin-2-yl]phenyl]ethynyl]phenyl]methyl]piperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(C1=C(N=C2C(=C1)C=CC=C2Cl)NCC3=CN=CC=C3)N.C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4.Cl

DOS

IR

Vibrations