Chemical : (2-Aminophenyl)(4-aminophenyl)methanone
Casrn : 14963-42-9 |
MolName : (2-Aminophenyl)(4-aminophenyl)methanone |
MolecularFormula : C13H12N2O |
Smiles : Nc(cc1)ccc1C(c(cccc1)c1N)=O |
InChI : InChI=1S/C13H12N2O/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,14-15H2 |
InChIK : JEXYPPOFQZMCCI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3f03d9372aba84b5 |
TotalMolweight : 212.251 |
Molweight : 212.251 |
MonoisotopicMass : 212.094963 |
CLogP : 1.435 |
CLogS : -3.868 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 167.81 |
Relative PSA : 0.2597 |
PolarSurfaceArea : 69.11 |
Druglikeness : -0.88417 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.52827 |
Molecular Complexity : 0.59413 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Symmetricatoms : 2 |
Amines : 2 |
Aromatic Amines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |