Geometry & MOs

Info

ID:

164528

PubChem CID:

74412633

Reduced:

ClINaS2N6O7C29H37 (1)

Stoich.:

ABCD2E6F7G29H37 (1)

Weight, g/mol:

507.270636

ΔHf, kcal/mol:

-255.87

Dipole, Da:

8.73

IP(EA), eV:

 -8.46(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl N-[4-[[1-[2-(4-acetyl-3,5-dimethylpiperazin-1-yl)pyridin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

Drug info:

PubChemData

Smile

CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl.CC1=NC(=NC(=N1)OC)NC(=O)[N-]S(=O)(=O)C2=CC=CC=C2I.[Na+]

DOS

IR

Vibrations