Mrv0541 08291403392D          

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M  END
> <DATABASE_ID>
CHEM003446

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](C)(OC1=CC=C(OC2=C(F)C=C(Cl)C=N2)C=C1)C(=O)OCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1

> <INCHI_KEY>
JBDHZKLJNAIJNC-LLVKDONJSA-N

> <FORMULA>
C17H13ClFNO4

> <MOLECULAR_WEIGHT>
349.741

> <EXACT_MASS>
349.051713821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.68013830949614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.8601181016666666

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1807156170909185

> <JCHEM_POLAR_SURFACE_AREA>
57.650000000000006

> <JCHEM_REFRACTIVITY>
84.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4486

> <NAME>
Clodinafop-propargyl

> <CAS>
105512-06-9

> <SYNONYMS>
prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate; prop-2-ynyl (R)-2-[4-(5-chloro-3-fluoro-2-pyridyloxy)phenoxy]propionate; R-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid, 2-propynyl ester

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

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