Geometry & MOs

Info

ID:

231593

PubChem CID:

87574258

Reduced:

OSCl2N10H20C26 (1)

Stoich.:

ABC2D10E20F26 (1)

Weight, g/mol:

1060.487923

ΔHf, kcal/mol:

136.57

Dipole, Da:

7.68

IP(EA), eV:

 -8.32(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

Drug info:

PubChemData

Smile

CC1=NC(=NC(=N1)N2C3=CC=CC=C3N=C2NC4=CC=C(C=C4)NC(=O)NSC5=CC(=CC(=C5)Cl)Cl)NCC#N

DOS

IR

Vibrations