Mrv1572004221603052D          

 17 17  0  0  0  0            999 V2000
   -0.5420    2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    3.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    4.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    4.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    5.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    3.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    3.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165    5.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    5.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    3.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13 10  2  0  0  0  0
 14 10  2  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016364

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC(OC(C)=O)C1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3

> <INCHI_KEY>
HSXKWKJCZNRMJO-UHFFFAOYSA-N

> <FORMULA>
C9H9NO7

> <MOLECULAR_WEIGHT>
243.171

> <EXACT_MASS>
243.037901634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.416918207076463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(acetyloxy)(5-nitrofuran-2-yl)methyl acetate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.8134447696666669

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3340996241073433

> <JCHEM_POLAR_SURFACE_AREA>
111.56000000000002

> <JCHEM_REFRACTIVITY>
51.175700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(acetyloxy)(5-nitrofuran-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Nitro-2-furanmethanediol diacetate

> <CAS>
92-55-7

> <SYNONYMS>
5-nitrofurfurylidene di(acetate)

$$$$