Geometry & MOs

Info

ID:	43738
PubChem CID:	10321721
Reduced:	Cl2S2N3O3H13C18 (1)
Stoich.:	A2B2C3D3E13F18 (1)
Weight, g/mol:	453.11642
ΔH_f, kcal/mol:	-34.09
Dipole, Da:	3.75
IP(EA), eV:	-9.09(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-quinolin-2-ylmethanone

Drug info:

PubChemData

Smile

C1C(=O)N(C(S1)C2=CC=C(C=C2)O)C3=NN=C(S3)COC4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations