Geometry & MOs

Info

ID:

422714

PubChem CID:

135118291

Reduced:

F2N7O7C44H53 (1)

Stoich.:

A2B7C7D44E53 (1)

Weight, g/mol:

385.120861

ΔHf, kcal/mol:

-341.86

Dipole, Da:

7.67

IP(EA), eV:

 -8.4(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-methyl-2-[[2-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]acetyl]amino]-1,3-thiazole-5-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)CC3=CNC4=CC=CC=C43)C(=O)C5=C(C(=CC=C5)F)F)C(C)C

DOS

IR

Vibrations