Geometry & MOs

Info

ID:	443734
PubChem CID:	135259872
Reduced:	F2O2N6C21H22 (1)
Stoich.:	A2B2C6D21E22 (1)
Weight, g/mol:	526.330777
ΔH_f, kcal/mol:	-69.2
Dipole, Da:	1.78
IP(EA), eV:	-8.88(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2N=CC(=N2)NC(=O)CC3=CN=C(C=C3)N4CCC(C4)(F)F

DOS

IR

Vibrations