Geometry & MOs

Info

ID:

426564

PubChem CID:

135148595

Reduced:

ClN2O2H15C17 (2)

Stoich.:

AB2C2D15E17 (2)

Weight, g/mol:

523.094425

ΔHf, kcal/mol:

-57.56

Dipole, Da:

6.83

IP(EA), eV:

 -8.98(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-amino-5-chloro-3-fluoro-4-(3-methoxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NC3=C(O2)C(=CC(=C3)CN4CCC(C4)O)Cl)C5=C(C(=CC=C5)NC(=O)C6=CC(=CN(C6=O)C)C=C)Cl

DOS

IR

Vibrations