Mrv1572004221607062D          

 26 28  0  0  1  0            999 V2000
    4.4590   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   -0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458   -4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0643   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7143   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -4.8908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3018   -0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748   -4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3018   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893   -2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7143    0.5847    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2218   -2.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0314   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5567   -2.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
 11  2  1  6  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  2  0  0  0  0
 22  3  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
 11 26  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020856

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m0/s1

> <INCHI_KEY>
PQKBPHSEKWERTG-NSHDSACASA-N

> <FORMULA>
C18H16ClNO5

> <MOLECULAR_WEIGHT>
361.78

> <EXACT_MASS>
361.0717003

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.358376364426334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.500225566666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6829810059696224

> <JCHEM_POLAR_SURFACE_AREA>
70.79

> <JCHEM_REFRACTIVITY>
89.8014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenoxaprop-(2S)-ethyl

> <CAS>
113776-20-8

> <SYNONYMS>
ethyl (2S)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

$$$$