Chem 3 Chloro Phenyl Acetic Acid Bcipl

Compound 33
  CheckMol                        TMF02:r0:m0
MF=C8H7ClO2 MW=170.60
 11 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4909   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3252   -2.2363   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2779   -2.2245   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3370   -3.7272   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2661   -3.7153   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.4608   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6504   -4.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -3.7035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -2.1890   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -4.4371   -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 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6  7 01  0  1  0  0
M  END

3-Chloro Phenyl Acetic Acid

₹ 0.00 0.00

Chemical Name - 3-Chloro Phenyl Acetic Acid
Mol Weight - 170.595
Smiles - OC(Cc1cccc(Cl)c1)=O
InChI - WFPMUFXQDKMVCO-UHFFFAOYSA-N
InChIKey - InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

Property Name	Property Value
Mol Name	3-Chloro Phenyl Acetic Acid
Molweight	170.595
Monoisotopic Mass	170.013457
Clogp	1.7488
Clogs	-2.33
H Acceptors	2
H Donors	1
Total Surface Area	126.54
Relative Psa	0.20657
Polar Surface Area	37.3
Druglikeness	-1.5689
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.63636
Molecular Flexibility	0.52381
Molecular Complexity	0.65917
Fragments	1
Non H Atoms	11
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Acidic Oxygens	1
Smiles	OC(Cc1cccc(Cl)c1)=O
InChIKey	InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChI	WFPMUFXQDKMVCO-UHFFFAOYSA-N

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3-Chloro Phenyl Acetic Acid