Chemical : (2-((2-Amino-4-nitrophenyl)thio)-5-nitrophenyl) phenyl ketone
Casrn : 94030-78-1 |
MolName : (2-((2-Amino-4-nitrophenyl)thio)-5-nitrophenyl) phenyl ketone |
MolecularFormula : C19H13N3O5S |
Smiles : Nc(cc(cc1)[N+]([O-])=O)c1Sc(ccc([N+]([O-])=O)c1)c1C(c1ccccc1)=O |
InChI : InChI=1S/C19H13N3O5S/c20-16-11-14(22(26)27)7-9-18(16)28-17-8-6-13(21(24)25)10-15(17)19(23)12-4-2-1-3-5-12/h1-11H,20H2 |
InChIK : GQJMBYHJULRYJZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 308542edab46f5e |
TotalMolweight : 395.394 |
Molweight : 395.394 |
MonoisotopicMass : 395.057592 |
CLogP : 2.0902 |
CLogS : -6.498 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 283.88 |
Relative PSA : 0.37565 |
PolarSurfaceArea : 160.03 |
Druglikeness : -5.4642 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : aromatic nitro |
Shape Index : 0.5 |
Molecula Flexibility : 0.54378 |
Molecular Complexity : 0.81145 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |