Chem 2 Benzyl Thio Nicotinic Acid Sajjan

Compound 42
  CheckMol                        TMF02:r0:m0
MF=C13H11NOS MW=229.30
 16 17  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.7476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    0.0237   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -2.2429   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0356   -2.9906   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6464   -2.9787   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0475   -4.4859   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.2311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -4.4740   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3647   -5.2216   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5515   -2.9668   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5396   -4.4621   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8450   -2.2073   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8332   -5.2098   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1386   -2.9550   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1267   -4.4503   -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 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  5  8  1  0  0  0  0
  6  9 02  0  1  0  0
  7 10 02  0  1  0  0
  8 11  1  0  0  0  0
 11 12 02  0  1  0  0
 11 13 01  0  1  0  0
 12 14 01  0  1  0  0
 13 15 02  0  1  0  0
 14 16 02  0  1  0  0
  9 10 01  0  1  0  0
 15 16 01  0  1  0  0
M  END

2-Benzyl Thio Nicotinic Acid

₹ 0.00 0.00

Chemical Name - 2-Benzyl Thio Nicotinic Acid
Mol Weight - 229.302
Smiles - OC(c1c(Cc2ccccc2)nccc1)=S

Property Name	Property Value
Mol Name	2-Benzyl Thio Nicotinic Acid
Molweight	229.302
Monoisotopic Mass	229.056134
Clogp	2.7116
Clogs	-2.499
H Acceptors	2
H Donors	1
Total Surface Area	184.6
Relative Psa	0.28207
Polar Surface Area	65.21
Druglikeness	-1.8775
Mutagenic	low
Tumorigenic	low
Reproductive Effective	low
Irritant	none
Shape Index	0.5625
Molecular Flexibility	0.45218
Molecular Complexity	0.6593
Fragments	1
Non H Atoms	16
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	3
Symmetric Atoms	2
Aromatic Nitrogens	1
Smiles	OC(c1c(Cc2ccccc2)nccc1)=S
InChIKey	InChI=1S/C13H11NOS/c15-13(16)11-7-4-8-14-12(11)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
InChI	GOLGMDGLJHLZOX-UHFFFAOYSA-N

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1 - 2-Benzyl Thio Nicotinic Acid
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2-Benzyl Thio Nicotinic Acid