Chem 3 35 Dimethylisoxazole 4 Sulfonamidopropanoicacid Dsrpl

Compound 313
  CheckMol                        TMF02:r0:m0
MF=C8H12N2O5S MW=248.25
 16 16  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436    1.3101   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    1.3101   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -0.7436   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.7436   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6202    0.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   -0.1180   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.4281   -2.2189   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9304   -0.7318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -1.2157   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
    2.9389    1.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -2.5140   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.3069   -3.2104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2523    1.5344   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506   -0.7200   -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  1  0  0  0  0
  5  7 02  0  1  0  0
  5  8 01  0  1  0  0
  6  9  1  0  0  0  0
  7 10 01  0  1  0  0
  7 11  1  0  0  0  0
  8 12 02  0  1  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 12 01  0  1  0  0
M  END

3-(3,5-dimethylisoxazole-4-sulfonamido)propanoicac

₹ 0.00 0.00

Chemical Name - 3-(3,5-dimethylisoxazole-4-sulfonamido)propanoicacid
Mol Weight - 248.258
Smiles - Cc1noc(C)c1S(NCCC(O)=O)(=O)=O

Property Name	Property Value
Mol Name	3-(3,5-dimethylisoxazole-4-sulfonamido)propanoicacid
Molweight	248.258
Monoisotopic Mass	248.046693
Clogp	-0.4245
Clogs	-1.047
H Acceptors	7
H Donors	2
Total Surface Area	177.89
Relative Psa	0.51301
Polar Surface Area	117.88
Druglikeness	1.3973
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5625
Molecular Flexibility	0.67469
Molecular Complexity	0.73114
Fragments	1
Non H Atoms	16
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	5
Sp3 Atoms	6
Symmetric Atoms	1
Amides	1
Aromatic Nitrogens	1
Acidic Oxygens	1
Smiles	Cc1noc(C)c1S(NCCC(O)=O)(=O)=O
InChIKey	InChI=1S/C8H12N2O5S/c1-5-8(6(2)15-10-5)16(13,14)9-4-3-7(11)12/h9H,3-4H2,1-2H3,(H,11,12)
InChI	KFDDOJIQYQOKSY-UHFFFAOYSA-N

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3-(3,5-dimethylisoxazole-4-sulfonamido)propanoicac