Geometry & MOs

Info

ID:

398411

PubChem CID:

135033178

Reduced:

ISF4O5N7C22H22 (1)

Stoich.:

ABC4D5E7F22G22 (1)

Weight, g/mol:

653.167965

ΔHf, kcal/mol:

-277.29

Dipole, Da:

3.37

IP(EA), eV:

 -8.82(-2.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-[[1-[3-[(4-methylpyridin-2-yl)amino]propyl]-5-(5-oxopent-1-ynyl)triazole-4-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=NC=C1)NCCCN2C(=C(N=N2)C(=O)NC[C@@H](C(=O)O)NS(=O)(=O)C3=CC(=C(C=C3)F)C(F)(F)F)I

DOS

IR

Vibrations