Compound 120
  CheckMol                        TMF02:r0:m0
MF=C21H15N3O4 MW=373.37
 28 31  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.4723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    1.9481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -0.5195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    2.9635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    2.4204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -0.0472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    4.4629   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    2.6683   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    1.4286   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    5.0887   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    5.2186   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.6411    3.9789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    6.7298   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.3059    4.4866   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.1406    4.1442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    7.4855   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.5928    5.2422   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7663    5.5255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    2.9399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    6.7416   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8926    6.7534   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2658    5.6908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374    3.1052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679    7.4973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631    4.4866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    9.0085   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    6.7653   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  2  0  0  0  0
  3  6  1  0  1  0  0
  4  7  2  0  1  0  0
  5  8  1  0  1  0  0
  5  9  1  0  1  0  0
  6 10  2  0  1  0  0
  8 11  1  0  1  0  0
  8 12  1  0  0  0  0
  9 13  1  0  1  0  0
 12 14 02  0  1  0  0
 12 15 01  0  1  0  0
 13 16  2  0  0  0  0
 14 17 01  0  1  0  0
 15 18 02  0  1  0  0
 16 19  1  0  1  0  0
 16 20  1  0  1  0  0
 17 21 02  0  1  0  0
 19 22  2  0  0  0  0
 19 23  1  0  1  0  0
 20 24  2  0  1  0  0
 21 25  1  0  0  0  0
 23 26  2  0  1  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
  7 10  1  0  1  0  0
 11 13  1  0  1  0  0
 18 21 01  0  1  0  0
 24 26  1  0  1  0  0
M  END

2D Structure

Deferasirox

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Chemical Name - Deferasirox
Mol Weight - 373.367
Smiles - OC(c(cc1)ccc1N(/C(/N1)=C(C=CC=C2)/C2=O)N/C1=C(/C=CC=C1)C1=O)=O

Property Name	Property Value
Mol Name	Deferasirox
Molweight	373.367
Monoisotopic Mass	373.106257
Clogp	1.6168
Clogs	-5.476
H Acceptors	7
H Donors	3
Total Surface Area	277.42
Relative Psa	0.28365
Polar Surface Area	98.74
Druglikeness	3.5199
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.46429
Molecular Flexibility	0.25633
Molecular Complexity	0.89368
Fragments	1
Non H Atoms	28
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	2
Rings Closures	4
Small Rings	4
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	1
Symmetric Atoms	2
Acidic Oxygens	1
Smiles	OC(c(cc1)ccc1N(/C(/N1)=C(C=CC=C2)/C2=O)N/C1=C(/C=CC=C1)C1=O)=O
InChIKey	InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,22-23H,(H,27,28)
InChI	FMSOAWSKCWYLBB-UHFFFAOYSA-N

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1 — Deferasirox | 2 — Deferasirox