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 |
|---|---|---|---|---|---|---|
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |