Chem Indole 3 Carboxylic Acid

Compound 106
  CheckMol                        TMF02:r0:m0
MF=C9H7NO2 MW=161.16
 12 13  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   -1.4978   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -2.2467   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -2.2467   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.4265   -3.7326   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.6508   -1.6166   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8886   -4.0297   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.4042   -4.8381   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.6493   -2.7222   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    3.3403   -5.4562   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.8559   -6.2645   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.3180   -6.5617   -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 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  2  0  0
  5  8 01  0  1  0  0
  6  9 01  0  1  0  0
  7 10 01  0  1  0  0
  8 11 02  0  1  0  0
 10 12 02  0  1  0  0
  7  9 01  0  1  0  0
 11 12 01  0  1  0  0
M  END

Indole-3-carboxylic acid

₹ 0.00 0.00

Chemical Name - Indole-3-carboxylic acid
Mol Weight - 161.16
Smiles - OC(c1c[nH]c2c1cccc2)=O

Property Name	Property Value
Mol Name	Indole-3-carboxylic acid
Molweight	161.16
Monoisotopic Mass	161.047679
Clogp	1.1841
Clogs	-2.154
H Acceptors	3
H Donors	2
Total Surface Area	121.53
Relative Psa	0.33021
Polar Surface Area	53.09
Druglikeness	0.67078
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.58333
Molecular Flexibility	0.18718
Molecular Complexity	0.74239
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	9
Sp3 Atoms	1
Aromatic Nitrogens	1
Acidic Oxygens	1
Smiles	OC(c1c[nH]c2c1cccc2)=O
InChIKey	InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
InChI	KMAKOBLIOCQGJP-UHFFFAOYSA-N

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Indole-3-carboxylic acid