Geometry & MOs

Info

ID:	166395
PubChem CID:	74683117
Reduced:	F2S3O4N6H13C16 (1)
Stoich.:	A2B3C4D6E13F16 (1)
Weight, g/mol:	397.106743
ΔH_f, kcal/mol:	-66.84
Dipole, Da:	1.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784971
Charge, e:	1

Chem-info

IUPAC name:

N-(5-chloro-2-methoxyphenyl)-6,10-dimethyl-2-oxo-6,8-diaza-1-azoniatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

Drug info:

PubChemData

Smile

CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)C4=NN(C=C4)C(F)F)SC2)C(=O)[O-]

DOS

IR

Vibrations