Chem 3 2 Chlorophenylisoxazole 5 Carbaldehyde Dsrpl

Compound 280
  CheckMol                        TMF02:r0:m0
MF=C10H6ClNO2 MW=207.62
 14 15  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -1.1933   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3867   -1.0295   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.2925   -2.5505   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.0067    0.3510   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.2758   -2.2229   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.1816   -3.7438   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2697    1.6613   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.4809    0.6786   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6792   -3.5800   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.2758    2.7845   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6447    2.1761   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.9550    2.9365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2653    2.1995   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  5  8 02  0  1  0  0
  5  9 01  0  1  0  0
  6 10 02  0  1  0  0
  8 11 01  0  1  0  0
  9 12 02  0  1  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 10 01  0  1  0  0
 11 12 01  0  1  0  0
M  END

3-(2-chlorophenyl)isoxazole-5-carbaldehyde

₹ 0.00 0.00

Chemical Name - 3-(2-chlorophenyl)isoxazole-5-carbaldehyde
Mol Weight - 207.616
Smiles - O=Cc1cc(-c(cccc2)c2Cl)no1

Property Name	Property Value
Mol Name	3-(2-chlorophenyl)isoxazole-5-carbaldehyde
Molweight	207.616
Monoisotopic Mass	207.008706
Clogp	2.4134
Clogs	-3.575
H Acceptors	3
Total Surface Area	156.43
Relative Psa	0.24369
Polar Surface Area	43.1
Druglikeness	-1.0026
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.64286
Molecular Flexibility	0.43402
Molecular Complexity	0.70898
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
Aromatic Nitrogens	1
Smiles	O=Cc1cc(-c(cccc2)c2Cl)no1
InChIKey	InChI=1S/C10H6ClNO2/c11-9-4-2-1-3-8(9)10-5-7(6-13)14-12-10/h1-6H
InChI	CJJVDXAJEFUZRU-UHFFFAOYSA-N

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3-(2-chlorophenyl)isoxazole-5-carbaldehyde