Mrv1652303202019022D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01390

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

> <INCHI_KEY>
YKYONYBAUNKHLG-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.394024553590322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl acetate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.8018786913333336

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993792003476465

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl acetate

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01390

> <GENERIC_NAME>
Propyl acetate

> <SYNONYMS>
1-Acetoxypropane; 1-Propyl acetate; Acetate de propyle normal; ACETATE ION; Acetic acid n-propyl ester; acetic acid, ion(1-); Acetic acid, n-propyl ester; Acetic acid, propyl ester; ethanoate; MeCO2 anion; n-Propyl acetate; n-Propyl ethanoate; Octan propylu; Propyl ester of acetic acid; Propyl ethanoate; Propylester kyseliny octove

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