Geometry & MOs

Info

ID:	296210
PubChem CID:	117560853
Reduced:	ON2C5H6 (2)
Stoich.:	AB2C5D6 (2)
Weight, g/mol:	218.116761
ΔH_f, kcal/mol:	-29.04
Dipole, Da:	6.56
IP(EA), eV:	-9.64(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-yl)-2-oxo-1H-pyrimidine-6-carbonitrile

Drug info:

PubChemData

Smile

C1CC(OC1)CNC2=NC(=O)NC(=C2)C#N

DOS

IR

Vibrations