Chemical : (2-Methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)(5-nitrothiophen-2-yl)methanone
Casrn : 57269-48-4 |
MolName : (2-Methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)(5-nitrothiophen-2-yl)methanone |
MolecularFormula : C12H15N3O3S |
Smiles : CN(CCC(C1)C2)C1N2C(c1ccc([N+]([O-])=O)s1)=O |
InChI : InChI=1S/C12H15N3O3S/c1-13-5-4-8-6-10(13)14(7-8)12(16)9-2-3-11(19-9)15(17)18/h2-3,8,10H,4-7H2,1H3 |
InChIK : WNDHIVCXRIBPCM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9fbe6cfecf956582 |
TotalMolweight : 281.335 |
Molweight : 281.335 |
MonoisotopicMass : 281.083412 |
CLogP : 0.4538 |
CLogS : -2.285 |
H Acceptors : 6 |
TotalSurfaceArea : 196.52 |
Relative PSA : 0.36088 |
PolarSurfaceArea : 97.61 |
Druglikeness : 2.7663 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.52632 |
Molecula Flexibility : 0.42994 |
Molecular Complexity : 0.8075 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 9 |
Amides : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
2 Click to Load Molecule - (2-Methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)(5-nitrothiophen-2-yl)methanone
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