Chem Di Benzoyl L Tartaric Acid

Compound 45
  CheckMol                        TMF02:r0:m0
MF=C18H14O8 MW=358.30
 26 27  0  2  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    0.9782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    0.4824   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    2.4923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    4.0064   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    1.7553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    1.7553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    0.3886   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    2.5191   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3449    3.2694   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    2.5191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.0670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    1.7821   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5409    4.0332   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6580    4.0332   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    1.7821   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.4556   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -0.4556   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.1270    2.5459   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8273    4.7970   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9711    0.3082   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6714   -1.9429   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.1136    4.0600   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.2843   -0.4288   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9845   -2.6799   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.2977   -1.9161   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13 02  0  1  0  0
  9 14 01  0  1  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19 01  0  1  0  0
 14 20 02  0  1  0  0
 18 21 02  0  1  0  0
 18 22 01  0  1  0  0
 19 23 02  0  1  0  0
 21 24 01  0  1  0  0
 22 25 02  0  1  0  0
 24 26 02  0  1  0  0
 20 23 01  0  1  0  0
 25 26 01  0  1  0  0
M  END

Di-Benzoyl-L-Tartaric Acid

₹ 0.00 0.00

Chemical Name - Di-Benzoyl-L-Tartaric Acid
Mol Weight - 358.301
Smiles - O[C@@]([C@](C(c1ccccc1)=O)(C(O)=O)O)(C(c1ccccc1)=O)C(O)=O

Property Name	Property Value
Mol Name	Di-Benzoyl-L-Tartaric Acid
Molweight	358.301
Monoisotopic Mass	358.06887
Clogp	-0.8418
Clogs	-2.526
H Acceptors	8
H Donors	4
Total Surface Area	250.24
Relative Psa	0.41784
Polar Surface Area	149.2
Druglikeness	0.43809
Mutagenic	none
Tumorigenic	low
Reproductive Effective	none
Irritant	low
Shape Index	0.46154
Molecular Flexibility	0.64361
Molecular Complexity	0.9155
Fragments	1
Non H Atoms	26
Non Ch Atoms	8
Electronegative Atoms	8
Stereo Centers	2
Rotatable Bonds	7
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	6
Symmetric Atoms	15
Acidic Oxygens	2
Smiles	O[C@@]([C@](C(c1ccccc1)=O)(C(O)=O)O)(C(c1ccccc1)=O)C(O)=O
InChIKey	InChI=1S/C18H14O8/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h1-10,25-26H,(H,21,22)(H,23,24)/t17-,18-/m0/s1
InChI	OCQAXYHNMWVLRH-ROUUACIJSA-N

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Di-Benzoyl-L-Tartaric Acid