Chemical : (2-Azidophenyl)[(2S)-2-ethenyl-2-methylpyrrolidin-1-yl]methanone
Casrn : 823182-49-6 |
MolName : (2-Azidophenyl)[(2S)-2-ethenyl-2-methylpyrrolidin-1-yl]methanone |
MolecularFormula : C14H16N4O |
Smiles : C[C@](CCC1)(C=C)N1C(c(cccc1)c1N=[N+]=[N-])=O |
InChI : InChI=1S/C14H16N4O/c1-3-14(2)9-6-10-18(14)13(19)11-7-4-5-8-12(11)16-17-15/h3-5,7-8H,1,6,9-10H2,2H3/t14-/m1/s1 |
InChIK : JGTSYOAYKNLLCD-CQSZACIVSA-N |
CanonicalSyTyLFy : b0ff357e12b427ee |
TotalMolweight : 256.308 |
Molweight : 256.308 |
MonoisotopicMass : 256.132411 |
CLogP : 3.3188 |
CLogS : -3.344 |
H Acceptors : 5 |
TotalSurfaceArea : 206.94 |
Relative PSA : 0.26085 |
PolarSurfaceArea : 46.27 |
Druglikeness : -0.55077 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.4601 |
Molecular Complexity : 0.73945 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
2 Click to Load Molecule - (2-Azidophenyl)[(2S)-2-ethenyl-2-methylpyrrolidin-1-yl]methanone
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