Mrv1652305261923522D
11 11 0 0 0 0 999 V2000
1.1141 1.2382 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0322 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 1.2382 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0322 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 -0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 -1.2382 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01597
> <DATABASE_NAME>
YMDB
> <SMILES>
COC1=C(Cl)C=C(Cl)C=C1Cl
> <INCHI_IDENTIFIER>
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
> <INCHI_KEY>
WCVOGSZTONGSQY-UHFFFAOYSA-N
> <FORMULA>
C7H5Cl3O
> <MOLECULAR_WEIGHT>
211.473
> <EXACT_MASS>
209.940597903
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
18.308941710290895
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3,5-trichloro-2-methoxybenzene
> <ALOGPS_LOGP>
4.00
> <JCHEM_LOGP>
3.6277085793333335
> <ALOGPS_LOGS>
-3.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.932570752654442
> <JCHEM_POLAR_SURFACE_AREA>
9.23
> <JCHEM_REFRACTIVITY>
46.9356
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.36e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tyrene
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01597
> <GENERIC_NAME>
2,4,6-Trichloroanisole
> <SYNONYMS>
1,3,5-Trichloro-2-methoxybenzene; Anisole, 2,4,6-trichloro-; Benzene, 1,3, 5-trichloro-2-methoxy-; Methyl 2,4,6-trichlorophenyl ether; Tyrene
$$$$