Compound 133
  CheckMol                        TMF02:r0:m0
MF=C12H13NO2 MW=203.24
 15 16  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -2.2442   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -2.2442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -1.4843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -2.2324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653   -1.4724   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.5308   -2.0780   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.3078    0.0356   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.5283   -0.9499   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.9820   -3.5029   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.7683    0.3562   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    8.9888   -1.2468   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.4426   -3.7997   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.4400   -2.6717   -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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 02  0  2  0  0
  8 11 01  0  1  0  0
  9 12 01  0  1  0  0
 10 13 01  0  1  0  0
 11 14 02  0  1  0  0
 13 15 02  0  1  0  0
 10 12 01  0  1  0  0
 14 15 01  0  1  0  0
M  END

2D Structure

Indole-3-butyric acid

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Chemical Name - Indole-3-butyric acid
Mol Weight - 203.24
Smiles - OC(CCCc1c[nH]c2c1cccc2)=O

Property Name	Property Value
Mol Name	Indole-3-butyric acid
Molweight	203.24
Monoisotopic Mass	203.094629
Clogp	2.091
Clogs	-2.659
H Acceptors	3
H Donors	2
Total Surface Area	162.81
Relative Psa	0.24648
Polar Surface Area	53.09
Druglikeness	-4.5535
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.66667
Molecular Flexibility	0.48717
Molecular Complexity	0.67019
Fragments	1
Non H Atoms	15
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Sp3 Atoms	4
Aromatic Nitrogens	1
Acidic Oxygens	1
Smiles	OC(CCCc1c[nH]c2c1cccc2)=O
InChIKey	InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
InChI	JTEDVYBZBROSJT-UHFFFAOYSA-N

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