Geometry & MOs

Info

ID:

47516

PubChem CID:

10533680

Reduced:

ClSO2F3N3H12C19 (2)

Stoich.:

ABC2D3E3F12G19 (2)

Weight, g/mol:

878.438549

ΔHf, kcal/mol:

-262.57

Dipole, Da:

3.55

IP(EA), eV:

 -9.07(-2.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1=NSC(=C1Cl)NC(=O)/C(=N/N=C(/C(=O)NC2=C(C(=NS2)C)Cl)\C3=CC=C(C=C3)OC4=CC=C(C=C4)C(F)(F)F)/C5=CC=C(C=C5)OC6=CC=C(C=C6)C(F)(F)F

DOS

IR

Vibrations