Chemical : (2,4-Dichloroanilino)acetonitrile
Casrn : 75241-35-9 |
MolName : (2,4-Dichloroanilino)acetonitrile |
MolecularFormula : C8H6N2Cl2 |
Smiles : N#CCNc(ccc(Cl)c1)c1Cl |
InChI : InChI=1S/C8H6Cl2N2/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5,12H,4H2 |
InChIK : WPJWITLLYXUSRV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 510c9030f075e9a2 |
TotalMolweight : 201.056 |
Molweight : 201.056 |
MonoisotopicMass : 199.990802 |
CLogP : 2.1705 |
CLogS : -3.596 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 151.03 |
Relative PSA : 0.16566 |
PolarSurfaceArea : 35.82 |
Druglikeness : -4.3213 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.37521 |
Molecular Complexity : 0.63811 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |