Chem 4 Methyl Phenyl Acetone Bcipl

Compound 37
  CheckMol                        TMF02:r0:m0
MF=C10H12O MW=148.20
 11 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    0.7577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    0.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    2.2730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    0.7695   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8594    2.2849   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1617    0.0355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1499    3.0544   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4521    0.8050   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4403    2.3204   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7307    3.0781   -0.0000 C   0  0  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
  3  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 02  0  1  0  0
 10 11  1  0  0  0  0
  9 10 01  0  1  0  0
M  END

4-Methyl Phenyl Acetone

₹ 0.00 0.00

Chemical Name - 4-Methyl Phenyl Acetone
Mol Weight - 148.204
Smiles - CC(Cc1ccc(C)cc1)=O
InChI - NOXKUHSBIXPZBJ-UHFFFAOYSA-N
InChIKey - InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6H,7H2,1-2H3

Property Name	Property Value
Mol Name	4-Methyl Phenyl Acetone
Molweight	148.204
Monoisotopic Mass	148.088815
Clogp	2.1644
Clogs	-2.385
H Acceptors	1
Total Surface Area	129.29
Relative Psa	0.10086
Polar Surface Area	17.07
Druglikeness	-3.0891
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.72727
Molecular Flexibility	0.52804
Molecular Complexity	0.58889
Fragments	1
Non H Atoms	11
Non Ch Atoms	1
Electronegative Atoms	1
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	2
Smiles	CC(Cc1ccc(C)cc1)=O
InChIKey	InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6H,7H2,1-2H3
InChI	NOXKUHSBIXPZBJ-UHFFFAOYSA-N

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4-Methyl Phenyl Acetone