Geometry & MOs

Info

ID:

170757

PubChem CID:

75276774

Reduced:

SN12O12C49H64 (1)

Stoich.:

AB12C12D49E64 (1)

Weight, g/mol:

619.257038

ΔHf, kcal/mol:

-450.12

Dipole, Da:

6.5

IP(EA), eV:

 -8.62(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-4-one

Drug info:

PubChemData

Smile

CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)N

DOS

IR

Vibrations