Geometry & MOs

Info

ID:	427019
PubChem CID:	135155106
Reduced:	BrSN3F5O6C32H35 (1)
Stoich.:	ABC3D5E6F32G35 (1)
Weight, g/mol:	355.200825
ΔH_f, kcal/mol:	-456.62
Dipole, Da:	10.24
IP(EA), eV:	-9.48(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 4-[[5-(2-aminoethyl)pyrimidin-2-yl]methyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

C1CCC(C1)OC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)NC(C(=O)N4CCC(CC4)CN)C(C5=CC=C(C=C5)Br)(F)F.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations