Mrv1652306031608192D
18 18 0 0 0 0 999 V2000
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
8 1 1 0 0 0 0
9 2 1 0 0 0 0
10 3 1 0 0 0 0
11 4 1 0 0 0 0
11 6 2 0 0 0 0
11 8 1 0 0 0 0
12 6 1 0 0 0 0
12 7 1 0 0 0 0
13 5 1 0 0 0 0
13 12 2 0 0 0 0
14 8 2 0 0 0 0
15 9 2 0 0 0 0
16 10 2 0 0 0 0
17 7 1 0 0 0 0
17 9 1 0 0 0 0
18 10 1 0 0 0 0
18 13 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM011101
> <DATABASE_NAME>
chemdb
> <SMILES>
CC(=O)OCC1=C(OC(C)=O)C=CC(=C1)C(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H14O5/c1-8(14)11-4-5-13(18-10(3)16)12(6-11)7-17-9(2)15/h4-6H,7H2,1-3H3
> <INCHI_KEY>
FMKMEWWKBLDKST-UHFFFAOYSA-N
> <FORMULA>
C13H14O5
> <MOLECULAR_WEIGHT>
250.25
> <EXACT_MASS>
250.084123551
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
25.27123969918801
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[5-acetyl-2-(acetyloxy)phenyl]methyl acetate
> <ALOGPS_LOGP>
1.42
> <JCHEM_LOGP>
0.8119299520000003
> <ALOGPS_LOGS>
-3.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.102363668291346
> <JCHEM_PKA_STRONGEST_BASIC>
-6.673326805035058
> <JCHEM_POLAR_SURFACE_AREA>
69.67
> <JCHEM_REFRACTIVITY>
63.56060000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.48e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[5-acetyl-2-(acetyloxy)phenyl]methyl acetate
> <JCHEM_VEBER_RULE>
0
> <NAME>
Ethanone, 1-[4-(acetyloxy)-3-[(acetyloxy)methyl]phenyl]-
> <CAS>
24085-06-1
$$$$