Chemical : (2-Amino-3-bromo-5-nitrophenyl)(phenyl)methanone
Casrn : 90019-26-4 |
MolName : (2-Amino-3-bromo-5-nitrophenyl)(phenyl)methanone |
MolecularFormula : C13H9N2O3Br |
Smiles : Nc(c(C(c1ccccc1)=O)cc([N+]([O-])=O)c1)c1Br |
InChI : InChI=1S/C13H9BrN2O3/c14-11-7-9(16(18)19)6-10(12(11)15)13(17)8-4-2-1-3-5-8/h1-7H,15H2 |
InChIK : BSFHKZDIKSWWAB-UHFFFAOYSA-N |
CanonicalSyTyLFy : ae1200817d7ead0b |
TotalMolweight : 321.129 |
Molweight : 321.129 |
MonoisotopicMass : 319.979654 |
CLogP : 1.9159 |
CLogS : -5.086 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 201.59 |
Relative PSA : 0.29133 |
PolarSurfaceArea : 88.91 |
Druglikeness : -7.8677 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.52632 |
Molecula Flexibility : 0.51393 |
Molecular Complexity : 0.78589 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |