Chem 18 Naphthalenedicarboxylicacid Dsrpl

Compound 318
  CheckMol                        TMF02:r0:m0
MF=C12H8O4 MW=216.19
 16 17  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -1.6603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -2.3982   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -2.3982   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.6340   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.6076   -3.8873   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8990   -0.1186   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.2035   -2.3719   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8990   -4.6252   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5813    0.6457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    0.6457   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.1903   -3.8609   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.6076   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5681    2.1611   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.0527   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -0.0922   -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
  4  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  5  8 01  0  2  0  0
  6  9 01  0  1  0  0
  7 10  1  0  0  0  0
  7 11 01  0  1  0  0
  8 12 01  0  1  0  0
  8 13 02  0  1  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16 02  0  1  0  0
  9 12 02  0  1  0  0
 13 16 01  0  1  0  0
M  END

1,8-Naphthalenedicarboxylicacid

₹ 0.00 0.00

Chemical Name - 1,8-Naphthalenedicarboxylicacid
Mol Weight - 216.192
Smiles - OC(c1c2c(C(O)=O)cccc2ccc1)=O

Property Name	Property Value
Mol Name	1,8-Naphthalenedicarboxylicacid
Molweight	216.192
Monoisotopic Mass	216.04226
Clogp	1.8242
Clogs	-3.248
H Acceptors	4
H Donors	2
Total Surface Area	156.06
Relative Psa	0.335
Polar Surface Area	74.6
Druglikeness	-1.8442
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.4375
Molecular Flexibility	0.32402
Molecular Complexity	0.77373
Fragments	1
Non H Atoms	16
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Sp3 Atoms	2
Symmetric Atoms	7
Acidic Oxygens	2
Smiles	OC(c1c2c(C(O)=O)cccc2ccc1)=O
InChIKey	InChI=1S/C12H8O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,(H,13,14)(H,15,16)
InChI	HRRDCWDFRIJIQZ-UHFFFAOYSA-N

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1,8-Naphthalenedicarboxylicacid