Geometry & MOs

Info

ID:	174320
PubChem CID:	75751482
Reduced:	O2N6C18H21 (1)
Stoich.:	A2B6C18D21 (1)
Weight, g/mol:	379.169154
ΔH_f, kcal/mol:	104.22
Dipole, Da:	14.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771516
Charge, e:	1

Chem-info

IUPAC name:

N-[[1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-2-yl]methyl]methanesulfonamide

Drug info:

PubChemData

Smile

CN1C=NC(=C1[NH2+]C2CCCC3=C2C=NN3CC4=CC=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations