Chem 5 Phenylisoxazole 3 Carboxylic Acid Ncc

Compound 125
  CheckMol                        TMF02:r0:m0
MF=C10H7NO3 MW=189.17
 14 15  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -2.2447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.2447   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.4252   -3.7293   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.6485   -1.6152   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8860   -4.0262   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.7198   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1307   -2.5535   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.0096   -3.7649   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.7364   -1.1639   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.4942   -3.5986   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.2210   -0.9976   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.0999   -2.2091   -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
  2  4  1  0  0  0  0
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  8  9  1  0  0  0  0
  9 10 02  0  1  0  0
  9 11 01  0  1  0  0
 10 12 01  0  1  0  0
 11 13 02  0  1  0  0
 12 14 02  0  1  0  0
  7  8 01  0  1  0  0
 13 14 01  0  1  0  0
M  END

5-Phenylisoxazole-3-carboxylic acid

₹ 0.00 0.00

Chemical Name - 5-Phenylisoxazole-3-carboxylic acid
Mol Weight - 189.17
Smiles - OC(c1noc(-c2ccccc2)c1)=O
InChI - XJYOBHXWBRKOQO-UHFFFAOYSA-N
InChIKey - InChI=1S/C10H7NO3/c12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)

Property Name	Property Value
Mol Name	5-Phenylisoxazole-3-carboxylic acid
Molweight	189.17
Monoisotopic Mass	189.042594
Clogp	1.3592
Clogs	-2.528
H Acceptors	4
H Donors	1
Total Surface Area	145.57
Relative Psa	0.35186
Polar Surface Area	63.33
Druglikeness	1.708
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.64286
Molecular Flexibility	0.3869
Molecular Complexity	0.626
Fragments	1
Non H Atoms	14
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	1
Symmetric Atoms	2
Aromatic Nitrogens	1
Acidic Oxygens	1
Smiles	OC(c1noc(-c2ccccc2)c1)=O
InChIKey	InChI=1S/C10H7NO3/c12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChI	XJYOBHXWBRKOQO-UHFFFAOYSA-N

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5-Phenylisoxazole-3-carboxylic acid