Geometry & MOs

Info

ID:

441324

PubChem CID:

135234122

Reduced:

OSF2N5C15H15 (2)

Stoich.:

ABC2D5E15F15 (2)

Weight, g/mol:

542.199463

ΔHf, kcal/mol:

-116.26

Dipole, Da:

12.92

IP(EA), eV:

 -9.44(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3Z,5Z)-3,6-diamino-N-[5-[(1S,3S)-3-[5-[[2-(2-methyl-1H-pyridazin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]hexa-3,5-dienamide

Drug info:

PubChemData

Smile

C1C[C@@H](CC(C1)C2=NN=C(S2)NC(=O)CC3=NC(=CC=C3)N4CC(C4)(F)F)C5=NN=C(S5)NC(=O)CC6=NC(=CC=C6)N7CC(C7)(F)F

DOS

IR

Vibrations