Chemical : (1,2-Dihydro-2-oxo-3H-indol-3-ylidene)di-p-phenylene dinicotinate
Casrn : 5054-75-1 |
MolName : (1,2-Dihydro-2-oxo-3H-indol-3-ylidene)di-p-phenylene dinicotinate |
MolecularFormula : C32H21N3O5 |
Smiles : O=C(c1cnccc1)Oc1ccc(C(c(cccc2)c2N2)(C2=O)c(cc2)ccc2OC(c2cnccc2)=O)cc1 |
InChI : InChI=1S/C32H21N3O5/c36-29(21-5-3-17-33-19-21)39-25-13-9-23(10-14-25)32(27-7-1-2-8-28(27)35-31(32)38)24-11-15-26(16-12-24)40-30(37)22-6-4-18-34-20-22/h1-20H,(H,35,38) |
InChIK : SRSANMCAMDFGOO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 64322dfd0861628d |
TotalMolweight : 527.535 |
Molweight : 527.535 |
MonoisotopicMass : 527.148122 |
CLogP : 4.2093 |
CLogS : -5.54 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 391.44 |
Relative PSA : 0.23636 |
PolarSurfaceArea : 107.48 |
Druglikeness : 1.9605 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.525 |
Molecula Flexibility : 0.37793 |
Molecular Complexity : 0.86659 |
Fragments : 1 |
Non HAtoms : 40 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 8 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 30 |
Sp3Atoms : 3 |
Symmetricatoms : 17 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
2 Click to Load Molecule - (1,2-Dihydro-2-oxo-3H-indol-3-ylidene)di-p-phenylene dinicotinate
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