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Compound 140
  CheckMol                        TMF02:r0:m0
MF=C14H12O2 MW=212.25
 16 17  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    2.2647   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3211    2.2647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    1.5334   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2621    3.7745   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3329    3.7745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304    1.5334   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8453    2.3001   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5478    4.5412   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9397    2.3001   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6422    0.0472   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8335    3.8099   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2490    1.5688   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9515   -0.6841   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2608    0.0826   -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
  3  5 02  0  1  0  0
  3  6 01  0  1  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9 01  0  1  0  0
  6 10 02  0  1  0  0
  8 11 02  0  1  0  0
  8 12 01  0  1  0  0
  9 13 02  0  1  0  0
 11 14 01  0  1  0  0
 12 15 02  0  1  0  0
 14 16 02  0  1  0  0
 10 13 01  0  1  0  0
 15 16 01  0  1  0  0
M  END

Benzoin

₹ 0.00 0.00

Chemical Name - Benzoin
Mol Weight - 212.247
Smiles - OC(C(c1ccccc1)=O)c1ccccc1

Property Name	Property Value
Mol Name	Benzoin
Molweight	212.247
Monoisotopic Mass	212.08373
Clogp	1.9026
Clogs	-2.887
H Acceptors	2
H Donors	1
Total Surface Area	169.62
Relative Psa	0.15411
Polar Surface Area	37.3
Druglikeness	0.15763
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.625
Molecular Flexibility	0.50424
Molecular Complexity	0.59634
Fragments	1
Non H Atoms	16
Non Ch Atoms	2
Electronegative Atoms	2
Stereo Centers	1
Rotatable Bonds	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	2
Symmetric Atoms	4
Smiles	OC(C(c1ccccc1)=O)c1ccccc1
InChIKey	InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
InChI	ISAOCJYIOMOJEB-UHFFFAOYSA-N

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Benzoin