Mrv0541 05061306462D
11 10 0 0 0 0 999 V2000
-2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
7 5 2 0 0 0 0
8 6 2 0 0 0 0
9 3 1 0 0 0 0
9 5 1 0 0 0 0
10 4 1 0 0 0 0
10 6 1 0 0 0 0
11 5 1 0 0 0 0
11 6 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010853
> <DATABASE_NAME>
foodb
> <SMILES>
CCOC(=O)OC(=O)OCC
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3
> <INCHI_KEY>
FFYPMLJYZAEMQB-UHFFFAOYSA-N
> <FORMULA>
C6H10O5
> <MOLECULAR_WEIGHT>
162.1406
> <EXACT_MASS>
162.05282343
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
15.587864861200405
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
diethyl dicarbonate
> <ALOGPS_LOGP>
0.98
> <JCHEM_LOGP>
1.6396787629999998
> <ALOGPS_LOGS>
-1.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-5.293201344475944
> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001
> <JCHEM_REFRACTIVITY>
34.82640000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.24e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
diethyl pyrocarbonate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010853
> <GENERIC_NAME>
Diethyl dicarbonate
$$$$