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Compound 45
  CheckMol                        TMF02:r0:m0
MF=C14H22N2O8 MW=346.34
 24 24  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -2.2176   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -2.2176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -1.4626   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    0.0472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.1940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    0.8021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    0.8021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -3.6802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    0.0708   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    2.3119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    2.3119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -4.4233   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -4.4233   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -1.4155   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5701    0.8257   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    3.0668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5819   -2.1468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5819    2.3355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8912   -1.3919   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937   -3.6330   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8912    3.1022   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    3.0904   -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  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  1  0  0
  6  9  1  0  1  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  1  0  0
  9 13  1  0  1  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  1  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 13 18  1  0  1  0  0
M  END

CDTA

₹ 0.00 0.00

Chemical Name - CDTA
Mol Weight - 346.335
Smiles - OC(CN(CC(O)=O)C(CCCC1)C1N(CC(O)=O)CC(O)=O)=O

Property Name	Property Value
Mol Name	CDTA
Molweight	346.335
Monoisotopic Mass	346.137618
Clogp	-4.9194
Clogs	0.288
H Acceptors	10
H Donors	4
Total Surface Area	252.08
Relative Psa	0.44295
Polar Surface Area	155.68
Druglikeness	-12.278
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.41667
Molecular Flexibility	0.70984
Molecular Complexity	0.76319
Fragments	1
Non H Atoms	24
Non Ch Atoms	10
Electronegative Atoms	10
Stereo Centers	2
Rotatable Bonds	10
Rings Closures	1
Small Rings	1
Sp3 Atoms	16
Symmetric Atoms	16
Amines	2
Alkyl Amines	2
Basic Nitrogens	2
Acidic Oxygens	4
Smiles	OC(CN(CC(O)=O)C(CCCC1)C1N(CC(O)=O)CC(O)=O)=O
InChIKey	InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChI	FCKYPQBAHLOOJQ-UHFFFAOYSA-N

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CDTA