Chemical : (2-Chloro-1-phenyl-1H-indol-3-yl)acetonitrile
Casrn : 63793-65-7 |
MolName : (2-Chloro-1-phenyl-1H-indol-3-yl)acetonitrile |
MolecularFormula : C16H11N2Cl |
Smiles : N#CCc(c(cccc1)c1n1-c2ccccc2)c1Cl |
InChI : InChI=1S/C16H11ClN2/c17-16-14(10-11-18)13-8-4-5-9-15(13)19(16)12-6-2-1-3-7-12/h1-9H,10H2 |
InChIK : PSITWMBHJZZBOD-UHFFFAOYSA-N |
CanonicalSyTyLFy : cd2830c0ea175d22 |
TotalMolweight : 266.73 |
Molweight : 266.73 |
MonoisotopicMass : 266.061075 |
CLogP : 3.8699 |
CLogS : -6.58 |
H Acceptors : 2 |
TotalSurfaceArea : 207.71 |
Relative PSA : 0.098358 |
PolarSurfaceArea : 28.72 |
Druglikeness : -6.0801 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.30969 |
Molecular Complexity : 0.79217 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |