Geometry & MOs

Info

ID:

164889

PubChem CID:

74467325

Reduced:

SO3N5C23H24 (1)

Stoich.:

AB3C5D23E24 (1)

Weight, g/mol:

448.162963

ΔHf, kcal/mol:

2.42

Dipole, Da:

8.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.158064

Charge, e:

 1

Chem-info

IUPAC name:

10-pyridin-3-yl-N-(2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

Drug info:

PubChemData

Smile

CC1=C2N=C3C(=CC(=C(N3CCCOC)NC(=O)C=CC=CSC)C#N)C(=O)[N+]2=CC=C1

DOS

IR

Vibrations