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Compound 74
  CheckMol                        TMF02:r0:m0
MF=C14H22O MW=206.33
 15 15  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    0.7608   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2839    2.2825   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5915    0.0238   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5796    3.0433   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8873    0.7846   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8754    2.2943   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1712    3.0552   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    2.3181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627    3.0789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    2.3419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3542    3.1027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6500    2.3657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458    3.1265   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2415    2.3894   -0.0000 C   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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7 01  0  1  0  0
M  END

Para Octylphenol

₹ 0.00 0.00

Chemical Name - Para Octylphenol
Mol Weight - 206.328
Smiles - CCCCCCCCc(cc1)ccc1O
InChI - NTDQQZYCCIDJRK-UHFFFAOYSA-N
InChIKey - InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3

Property Name	Property Value
Mol Name	Para Octylphenol
Molweight	206.328
Monoisotopic Mass	206.167065
Clogp	4.7998
Clogs	-3.443
H Acceptors	1
H Donors	1
Total Surface Area	188.19
Relative Psa	0.06961
Polar Surface Area	20.23
Druglikeness	-20.191
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.86667
Molecular Flexibility	0.50237
Molecular Complexity	0.47083
Fragments	1
Non H Atoms	15
Non Ch Atoms	1
Electronegative Atoms	1
Rotatable Bonds	7
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	9
Symmetric Atoms	2
Smiles	CCCCCCCCc(cc1)ccc1O
InChIKey	InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
InChI	NTDQQZYCCIDJRK-UHFFFAOYSA-N

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Para Octylphenol