Ethyl Malonate.mol
  Mrv1652305271900222D          

  9  8  0  0  0  0            999 V2000
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000576

> <DATABASE_NAME>
bmdb

> <SMILES>
CCOC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)

> <INCHI_KEY>
HGINADPHJQTSKN-UHFFFAOYSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.28606993404516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethoxy-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.17158474233333318

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9170309395442535

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1471073439128325

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
28.5055

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl hydrogen malonate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000576

> <GENERIC_NAME>
Monoethyl malonic acid

> <SYNONYMS>
(Ethoxycarbonyl)acetate; (Ethoxycarbonyl)acetic acid; 3-Ethoxy-3-oxopropanoate; 3-Ethoxy-3-oxopropanoic acid; Ethyl hydrogen malonate; Ethyl Malonate; Malonic acid ethyl ester; Malonic acid monoethyl ester; Monoethyl hydrogen malonate; Monoethyl malonate

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