Chemical : (2,3-Dichlorophenyl)(hydroxy)acetonitrile
Casrn : 93842-97-8 |
MolName : (2,3-Dichlorophenyl)(hydroxy)acetonitrile |
MolecularFormula : C8H5NOCl2 |
Smiles : N#CC(c1cccc(Cl)c1Cl)O |
InChI : InChI=1S/C8H5Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3,7,12H/t7-/m1/s1 |
InChIK : VMBJRKFGAMINPT-SSDOTTSWSA-N |
CanonicalSyTyLFy : 81b624fc9df2877a |
TotalMolweight : 202.04 |
Molweight : 202.04 |
MonoisotopicMass : 200.974818 |
CLogP : 1.8066 |
CLogS : -3.191 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 144.66 |
Relative PSA : 0.18429 |
PolarSurfaceArea : 44.02 |
Druglikeness : -5.1241 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.27151 |
Molecular Complexity : 0.69828 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |