Chem Benzoic Anhydride Molychem

Compound 341
  CheckMol                        TMF02:r0:m0
MF=C14H10O3 MW=226.23
 17 18  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   -1.4898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243   -2.2229   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -2.2229   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6368   -1.4662   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -3.7127   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5658   -1.4662   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9492   -2.1993   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    0.0473   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5540   -4.4577   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8546   -2.2111   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3598    0.8040   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9610    0.8040   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8428   -3.7009   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3716    2.3175   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9729    2.3175   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6841    3.0742   -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  1  0  0  0  0
  4  6 02  0  1  0  0
  4  7 01  0  1  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10 01  0  1  0  0
  7 11 02  0  1  0  0
  9 12 02  0  1  0  0
  9 13 01  0  1  0  0
 10 14 02  0  1  0  0
 12 15 01  0  1  0  0
 13 16 02  0  1  0  0
 15 17 02  0  1  0  0
 11 14 01  0  1  0  0
 16 17 01  0  1  0  0
M  END

Benzoic Anhydride

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Chemical Name - Benzoic Anhydride
Mol Weight - 226.23
Smiles - O=C(c1ccccc1)OC(c1ccccc1)=O

Property Name	Property Value
Mol Name	Benzoic Anhydride
Molweight	226.23
Monoisotopic Mass	226.062995
Clogp	3.0731
Clogs	-3.209
H Acceptors	3
Total Surface Area	178.52
Relative Psa	0.20211
Polar Surface Area	43.37
Druglikeness	-15.465
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Shape Index	0.64706
Molecular Flexibility	0.36583
Molecular Complexity	0.56169
Fragments	1
Non H Atoms	17
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	1
Symmetric Atoms	10
Smiles	O=C(c1ccccc1)OC(c1ccccc1)=O
InChIKey	InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
InChI	CHIHQLCVLOXUJW-UHFFFAOYSA-N

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Benzoic Anhydride