Chemical : (2-phenylindol-1-yl) 4-nitrobenzoate
Casrn : 37914-49-1 |
MolName : (2-phenylindol-1-yl) 4-nitrobenzoate |
MolecularFormula : C21H14N2O4 |
Smiles : [O-][N+](c(cc1)ccc1C(On(c(-c1ccccc1)c1)c2c1cccc2)=O)=O |
InChI : InChI=1S/C21H14N2O4/c24-21(16-10-12-18(13-11-16)23(25)26)27-22-19-9-5-4-8-17(19)14-20(22)15-6-2-1-3-7-15/h1-14H |
InChIK : UGWOQLCUWUUDEX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9fc3a99b18f8022c |
TotalMolweight : 358.352 |
Molweight : 358.352 |
MonoisotopicMass : 358.095358 |
CLogP : 4.3266 |
CLogS : -7.968 |
H Acceptors : 6 |
TotalSurfaceArea : 268 |
Relative PSA : 0.22511 |
PolarSurfaceArea : 77.05 |
Druglikeness : -7.8991 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.51852 |
Molecula Flexibility : 0.36906 |
Molecular Complexity : 0.84206 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 21 |
Sp3Atoms : 2 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |