Geometry & MOs

Info

ID:

170556

PubChem CID:

75252150

Reduced:

ClFSO3N5H18C24 (1)

Stoich.:

ABCD3E5F18G24 (1)

Weight, g/mol:

889.37205

ΔHf, kcal/mol:

-32.32

Dipole, Da:

9.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.989832

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[1-[[1-[3-ethenyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-[[1-[(2-ethenylphenyl)sulfonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[N+]2=CC=C3NC=C(N3C2=O)C4=CC(=C(N=C4)Cl)NS(=O)(=O)C5=CC=C(C=C5)F

DOS

IR

Vibrations