Geometry & MOs

Info

ID:

445322

PubChem CID:

135266146

Reduced:

ClS2O4N7H34C39 (1)

Stoich.:

AB2C4D7E34F39 (1)

Weight, g/mol:

906.347622

ΔHf, kcal/mol:

90.79

Dipole, Da:

6.86

IP(EA), eV:

 -8.15(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[4-[3-[5-[amino(hydroxy)methyl]-3-(4-chlorophenyl)imidazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide

Drug info:

PubChemData

Smile

CN1C(=C(C(=N1)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NSC6=CC(=C(C=C6)NSC7=CC=CC=C7)[N+](=O)[O-])C(=O)O

DOS

IR

Vibrations