Geometry & MOs

Info

ID:	205624
PubChem CID:	80128387
Reduced:	BrOF2N3C12H12 (1)
Stoich.:	ABC2D3E12F12 (1)
Weight, g/mol:	247.168462
ΔH_f, kcal/mol:	-57.82
Dipole, Da:	5.45
IP(EA), eV:	-9.54(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-3-ol

Drug info:

PubChemData

Smile

CCCNCC1=NN=C(O1)C2=C(C=C(C=C2F)Br)F

DOS

IR

Vibrations