Mrv0541 09271209312D          
 
 16 16  0  0  0  0            999 V2000
   14.4373  -12.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1439  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9293  -14.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1918  -15.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6206  -15.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2073  -14.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6360  -14.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8985  -16.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006  -14.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2763  -12.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4248  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8506  -13.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5160  -13.6620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785  -14.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3580  -14.5403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8830  -16.9882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4530

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)

> <INCHI_KEY>
PHNUZKMIPFFYSO-UHFFFAOYSA-N

> <FORMULA>
C12H11Cl2NO

> <MOLECULAR_WEIGHT>
256.128

> <EXACT_MASS>
255.021769393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.476751401615406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.1808862676666667

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.20743055120656

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3343074927102117

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
66.2799

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pronamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4530

> <NAME>
Propyzamide

> <CAS>
23950-58-5

> <SYNONYMS>
3,5-dichloro-N-(1,1-dimethyl-2-propynyl)benzamide; 3,5-dichloro-N-(1,1-dimethylprop-2-ynyl)benzamide; Pronamide, 3,5-Dichloro-N-(1,1-dimethyl-2-propynyl)benzamide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Herbicide; Synthetic Compound

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