Geometry & MOs

Info

ID:

160861

PubChem CID:

57390013

Reduced:

FSO5N9C27H32 (1)

Stoich.:

ABC5D9E27F32 (1)

Weight, g/mol:

611.232617

ΔHf, kcal/mol:

-118.16

Dipole, Da:

7.5

IP(EA), eV:

 -9.48(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)CNC(=O)C2C(=O)C(=O)N3CC4(CCC(C3=N2)(CC4)NC(=O)C(=O)N(C)C)CSC5=NN=NN5C)F

DOS

IR

Vibrations