Geometry & MOs

Info

ID:	168931
PubChem CID:	75041638
Reduced:	BrSO3N5H24C27 (1)
Stoich.:	ABC3D5E24F27 (1)
Weight, g/mol:	397.298079
ΔH_f, kcal/mol:	18.67
Dipole, Da:	2.69
IP(EA), eV:	-9.33(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(piperidin-4-ylidenemethyl)-3H-chromen-5-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3)C(=O)C(=CC4=CC=C(C=C4)N5C=C(N=N5)CCBr)S2)C

DOS

IR

Vibrations