Geometry & MOs

Info

ID:	179139
PubChem CID:	76440916
Reduced:	NOC9H12 (2)
Stoich.:	ABC9D12 (2)
Weight, g/mol:	341.08207
ΔH_f, kcal/mol:	-104.5
Dipole, Da:	4.54
IP(EA), eV:	-8.43(0.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

11-(2-methoxyphenyl)-4-methylsulfanyl-3,5,7,8,11-pentaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,7,12-pentaen-10-one

Drug info:

PubChemData

Smile

CC1CCC2C(C1)CC(C(=O)N2)C(=O)NC3=CC=C(C=C3)C

DOS

IR

Vibrations