Chem 95 Ethyl Benzyl Aniline Sulphonic Acid

Compound 27
  CheckMol                        TMF02:r0:m0
MF=C15H17NO3S MW=291.36
 20 21  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    0.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5107   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    2.2660   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.2660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    3.7767   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5611    1.5343   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6319    1.5343   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5493    4.5321   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    2.2896   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9420    2.3014   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6437    0.0472   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8357    3.8003   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0590    6.0428   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    1.5697   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.6845   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2638    0.0826   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8 02  0  1  0  0
  6  9 01  0  1  0  0
  7 10  1  0  0  0  0
  8 11 01  0  1  0  0
  8 12  1  0  0  0  0
  9 13 02  0  1  0  0
 10 14 02  0  1  0  0
 10 15 01  0  1  0  0
 11 16 02  0  1  0  0
 12 17  1  0  0  0  0
 14 18 01  0  1  0  0
 15 19 02  0  1  0  0
 18 20 02  0  1  0  0
 13 16 01  0  1  0  0
 19 20 01  0  1  0  0
M  END

Ethyl Benzyl Aniline Sulphonic Acid

₹ 0.00 0.00

Chemical Name - Ethyl Benzyl Aniline Sulphonic Acid
Mol Weight - 291.37
Smiles - CCc(cccc1)c1N(Cc1ccccc1)S(O)(=O)=O

Property Name	Property Value
Mol Name	Ethyl Benzyl Aniline Sulphonic Acid
Molweight	291.37
Monoisotopic Mass	291.092914
Clogp	1.2009
Clogs	-3.139
H Acceptors	4
H Donors	1
Total Surface Area	218.03
Relative Psa	0.20745
Polar Surface Area	65.99
Druglikeness	2.1724
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.5142
Molecular Complexity	0.75255
Fragments	1
Non H Atoms	20
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	5
Symmetric Atoms	3
Amides	1
Acidic Oxygens	1
Smiles	CCc(cccc1)c1N(Cc1ccccc1)S(O)(=O)=O
InChIKey	InChI=1S/C15H17NO3S/c1-2-14-10-6-7-11-15(14)16(20(17,18)19)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,17,18,19)
InChI	SLXZZXJPFRYIKN-UHFFFAOYSA-N

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Ethyl Benzyl Aniline Sulphonic Acid