Geometry & MOs

Info

ID:

146857

PubChem CID:

53762217

Reduced:

N9O10C40H55 (1)

Stoich.:

A9B10C40D55 (1)

Weight, g/mol:

400.156912

ΔHf, kcal/mol:

-434.37

Dipole, Da:

3.48

IP(EA), eV:

 -8.51(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 6-methoxy-2-methyl-5-[(4-phenylpiperazine-1-carbothioyl)amino]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)O)N

DOS

IR

Vibrations