Chem 5 4 Chlorophenylisoxazole Dsrpl

Compound 202
  CheckMol                        TMF02:r0:m0
MF=C9H6ClNO MW=179.61
 12 13  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.7425   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6166    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3201   -2.2276   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.7190   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6284   -2.9702   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9367   -2.2041   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2450   -2.9466   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4100   -4.4199   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -6.6240   -2.3219   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.8833   -4.7146   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -7.6376   -3.4181   -0.0000 C   0 00  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 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  7  8  1  0  0  0  0
  8  9 01  0  1  0  0
  8 10 02  0  1  0  0
  9 11 01  0  1  0  0
 10 12 01  0  1  0  0
  6  7 01  0  1  0  0
 11 12 02  0  1  0  0
M  END

5-(4-chlorophenyl)isoxazole

₹ 0.00 0.00

Chemical Name - 5-(4-chlorophenyl)isoxazole
Mol Weight - 179.606
Smiles - Clc(cc1)ccc1-c1ccno1

Property Name	Property Value
Mol Name	5-(4-chlorophenyl)isoxazole
Molweight	179.606
Monoisotopic Mass	179.013791
Clogp	2.4261
Clogs	-3.227
H Acceptors	2
Total Surface Area	136.89
Relative Psa	0.18321
Polar Surface Area	26.03
Druglikeness	0.35726
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.66667
Molecular Flexibility	0.35136
Molecular Complexity	0.66789
Fragments	1
Non H Atoms	12
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	1
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Symmetric Atoms	2
Aromatic Nitrogens	1
Smiles	Clc(cc1)ccc1-c1ccno1
InChIKey	InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H
InChI	DLWSAUPFARYKDH-UHFFFAOYSA-N

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5-(4-chlorophenyl)isoxazole