Mrv0541 09071422412D          

  7  6  0  0  0  0            999 V2000
   -1.4289    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
    1.4289    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
    2.1434    0.4125    0.0000 I   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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003619

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CI

> <INCHI_IDENTIFIER>
InChI=1S/C4H7IO2/c1-2-7-4(6)3-5/h2-3H2,1H3

> <INCHI_KEY>
MFFXVVHUKRKXCI-UHFFFAOYSA-N

> <FORMULA>
C4H7IO2

> <MOLECULAR_WEIGHT>
214.0017

> <EXACT_MASS>
213.949072888

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
14.339672424728704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-iodoacetate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.2249171646666666

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.151902470644812

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.245200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl iodoacetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4661

> <NAME>
Ethyl iodoacetate

> <CAS>
623-48-3

> <TYPES>
Organic Compound; Ether; Ester; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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