Geometry & MOs

Info

ID:	15276
PubChem CID:	435623
Reduced:	N5O5C16H20 (1)
Stoich.:	A5B5C16D20 (1)
Weight, g/mol:	362.146444
ΔH_f, kcal/mol:	-151.27
Dipole, Da:	5.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.152952
Charge, e:	1

Chem-info

IUPAC name:

13-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-1,5,7,9-tetraza-13-azoniatricyclo[8.4.0.03,8]tetradeca-3,6,8,10,12-pentaen-14-one

Drug info:

PubChemData

Smile

CC1=NC2=NC3=CC=[N+](C(=O)N3CC2=CN1C)C4C(C(C(O4)CO)O)O

DOS

IR

Vibrations