Geometry & MOs

Info

ID:	445602
PubChem CID:	135268452
Reduced:	FO2N4C29H31 (1)
Stoich.:	AB2C4D29E31 (1)
Weight, g/mol:	508.189275
ΔH_f, kcal/mol:	-23.81
Dipole, Da:	2.31
IP(EA), eV:	-8.62(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[5-[2-[(4-benzylphthalazin-1-yl)amino]ethylamino]pyrazin-2-yl]-2-hydroxypropyl] methanesulfonate

Drug info:

PubChemData

Smile

CCC1=CC=NC(=C(C1)C)C(C2=CC(=C(C=C2)F)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)OC

DOS

IR

Vibrations