Geometry & MOs

Info

ID:

297996

PubChem CID:

117645134

Reduced:

SO6N7C28H33 (1)

Stoich.:

AB6C7D28E33 (1)

Weight, g/mol:

598.183716

ΔHf, kcal/mol:

-162.93

Dipole, Da:

10.48

IP(EA), eV:

 -8.66(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4,4-dimethyl-1-oxo-2-[3-(trifluoromethyl)phenyl]-3H-isoquinolin-7-yl]-2-[(2-methylpropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=C(C3=C(C=C2)NC(=N3)CNC4=CC=C(C=C4)C(=N)N)C.CS(=O)(=O)O

DOS

IR

Vibrations