Geometry & MOs

Info

ID:	184050
PubChem CID:	77104559
Reduced:	ClO2N4C12H17 (1)
Stoich.:	AB2C4D12E17 (1)
Weight, g/mol:	286.168128
ΔH_f, kcal/mol:	-70.07
Dipole, Da:	5.99
IP(EA), eV:	-8.74(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-(aminomethyl)cyclohexyl]methoxy]-8aH-isoquinolin-1-one

Drug info:

PubChemData

Smile

CCN1C(=C(C(=N1)C)Cl)CN2C(=O)CCN(C2=O)C

DOS

IR

Vibrations