Geometry & MOs

Info

ID:

187061

PubChem CID:

77527451

Reduced:

ClSN7O10C33H36 (1)

Stoich.:

ABC7D10E33F36 (1)

Weight, g/mol:

631.233879

ΔHf, kcal/mol:

-347.91

Dipole, Da:

6.64

IP(EA), eV:

 -9.34(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[2-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyridin-4-yl]ethynyl]phenyl]piperazine

Drug info:

PubChemData

Smile

CC1=NN=C(O1)C2CCC(C(C2)NC(=O)C3=NC4=C(S3)CN(CC4)C)NC(=O)C5=NC=C6C=C(C=CC6=C5)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

DOS

IR

Vibrations