Chem E 3 1 Tosyl 1h Indol 3 Ylacrylicacid Dsrpl

Compound 395
  CheckMol                        TMF02:r0:m0
MF=C18H15NO4S MW=341.38
 24 26  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    0.8980   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    1.5006   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.1418   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.8743   -1.2052   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2568   -1.4297   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.5167    0.9807   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.2481   -2.5640   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.3513   -1.0398   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.1107   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.8078   -2.8475   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.3781   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.1225   -3.7692   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.2256   -2.2450   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.7498   -2.2095   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8239   -3.9464   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2106    1.1343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -3.6037   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.3009   -3.6274   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5222    0.3899   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -4.8089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337    1.1461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8455    2.6585   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1452    0.4017   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6 01  0  1  0  0
  4  7 01  0  1  0  0
  5  8 02  0  1  0  0
  5  9 01  0  1  0  0
  6 10 02  0  2  0  0
  6 11 01  0  1  0  0
  7 12 02  0  1  0  0
  8 13 01  0  1  0  0
  9 14 02  0  1  0  0
 10 15 01  0  1  0  0
 11 16 02  0  1  0  0
 12 17  1  0  0  0  0
 13 18 02  0  1  0  0
 15 19 02  0  1  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 12 01  0  1  0  0
 14 18 01  0  1  0  0
 16 19 01  0  1  0  0
M  END

(E)-3-(1-tosyl-1H-indol-3-yl)acrylicacid

₹ 0.00 0.00

Chemical Name - (E)-3-(1-tosyl-1H-indol-3-yl)acrylicacid
Mol Weight - 341.386
Smiles - Cc(cc1)ccc1S(n1c(cccc2)c2c(/C=C/C(O)=O)c1)(=O)=O

Property Name	Property Value
Mol Name	(E)-3-(1-tosyl-1H-indol-3-yl)acrylicacid
Molweight	341.386
Monoisotopic Mass	341.072179
Clogp	2.1084
Clogs	-6.367
H Acceptors	5
H Donors	1
Total Surface Area	248.26
Relative Psa	0.24809
Polar Surface Area	84.75
Druglikeness	-3.0133
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.54167
Molecular Flexibility	0.4099
Molecular Complexity	0.86692
Fragments	1
Non H Atoms	24
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	4
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3 Atoms	3
Symmetric Atoms	3
Aromatic Nitrogens	1
Acidic Oxygens	1
Smiles	Cc(cc1)ccc1S(n1c(cccc2)c2c(/C=C/C(O)=O)c1)(=O)=O
InChIKey	InChI=1S/C18H15NO4S/c1-13-6-9-15(10-7-13)24(22,23)19-12-14(8-11-18(20)21)16-4-2-3-5-17(16)19/h2-12H,1H3,(H,20,21)
InChI	XOIGITWGUHKORS-UHFFFAOYSA-N

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2 - (E)-3-(1-tosyl-1H-indol-3-yl)acrylicacid

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(E)-3-(1-tosyl-1H-indol-3-yl)acrylicacid