Geometry & MOs

Info

ID:	179036
PubChem CID:	76424359
Reduced:	ClO2N3C16H24 (1)
Stoich.:	AB2C3D16E24 (1)
Weight, g/mol:	302.185509
ΔH_f, kcal/mol:	-52.24
Dipole, Da:	3.85
IP(EA), eV:	-8.77(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]azepan-2-one

Drug info:

PubChemData

Smile

C1CCC(CC1)NC2CCC2NC(=O)CCC3=CC(=NO3)Cl

DOS

IR

Vibrations