Geometry & MOs

Info

ID:	296113
PubChem CID:	117557056
Reduced:	O2N4C13H16 (1)
Stoich.:	A2B4C13D16 (1)
Weight, g/mol:	262.179361
ΔH_f, kcal/mol:	-21.42
Dipole, Da:	3.86
IP(EA), eV:	-9.11(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-(azepan-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

C1CN(CC1O)C2=NC=NC(=C2)NCC3=CC=CO3

DOS

IR

Vibrations