Mrv0541 05061306052D
12 11 0 0 0 0 999 V2000
3.5724 0.4125 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
0.7145 1.2375 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
2.8579 0.0000 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
0.7145 0.4125 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
2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
7 4 1 0 0 0 0
8 3 1 0 0 0 0
9 5 2 0 0 0 0
10 6 2 0 0 0 0
11 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
12 7 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008375
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OCC(CO)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3
> <INCHI_KEY>
UXDDRFCJKNROTO-UHFFFAOYSA-N
> <FORMULA>
C7H12O5
> <MOLECULAR_WEIGHT>
176.1672
> <EXACT_MASS>
176.068473494
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
16.819060090159486
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(acetyloxy)-3-hydroxypropan-2-yl acetate
> <ALOGPS_LOGP>
-0.30
> <JCHEM_LOGP>
-0.9567632020000001
> <ALOGPS_LOGS>
-0.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577798919392453
> <JCHEM_PKA_STRONGEST_BASIC>
-2.98347075265774
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
38.819100000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.91e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-propanetriol, diacetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008375
> <GENERIC_NAME>
(±)-Glycerol 1,2-diacetate
$$$$