Chemical : (1-oxo-2,3,4,9-tetrahydro-1h-carbazol-3-yl)methyl 4-methylbenzenesulfonate
Casrn : 40496-54-6 |
MolName : (1-oxo-2,3,4,9-tetrahydro-1h-carbazol-3-yl)methyl 4-methylbenzenesulfonate |
MolecularFormula : C20H19NO4S |
Smiles : Cc(cc1)ccc1S(OCC(Cc1c2[nH]c3c1cccc3)CC2=O)(=O)=O |
InChI : InChI=1S/C20H19NO4S/c1-13-6-8-15(9-7-13)26(23,24)25-12-14-10-17-16-4-2-3-5-18(16)21-20(17)19(22)11-14/h2-9,14,21H,10-12H2,1H3/t14-/m0/s1 |
InChIK : YYHFFDVPTQFQHC-AWEZNQCLSA-N |
CanonicalSyTyLFy : ab1fbe30a823b93d |
TotalMolweight : 369.44 |
Molweight : 369.44 |
MonoisotopicMass : 369.103479 |
CLogP : 3.2713 |
CLogS : -4.035 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 266.06 |
Relative PSA : 0.2466 |
PolarSurfaceArea : 84.61 |
Druglikeness : -16.178 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.57692 |
Molecula Flexibility : 0.43101 |
Molecular Complexity : 0.86015 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
2 Click to Load Molecule - (1-oxo-2,3,4,9-tetrahydro-1h-carbazol-3-yl)methyl 4-methylbenzenesulfonate
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