Chemical : (2-Chloro-3,5-dinitro-1,4-phenylene)bis(methylene) bis(thiocyanate)
Casrn : 945761-95-5 |
MolName : (2-Chloro-3,5-dinitro-1,4-phenylene)bis(methylene) bis(thiocyanate) |
MolecularFormula : C10H5N4O4ClS2 |
Smiles : N#CSCc1cc([N+]([O-])=O)c(CSC#N)c([N+]([O-])=O)c1Cl |
InChI : InChI=1S/C10H5ClN4O4S2/c11-9-6(2-20-4-12)1-8(14(16)17)7(3-21-5-13)10(9)15(18)19/h1H,2-3H2 |
InChIK : QQGACBGCCWQHFN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 386c408f1456f62a |
TotalMolweight : 344.759 |
Molweight : 344.759 |
MonoisotopicMass : 343.944073 |
CLogP : 0.7924 |
CLogS : -4.978 |
H Acceptors : 8 |
TotalSurfaceArea : 241.94 |
Relative PSA : 0.50814 |
PolarSurfaceArea : 189.82 |
Druglikeness : -10.025 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : aromatic nitro |
Shape Index : 0.57143 |
Molecula Flexibility : 0.60622 |
Molecular Complexity : 0.85945 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
2 Click to Load Molecule - (2-Chloro-3,5-dinitro-1,4-phenylene)bis(methylene) bis(thiocyanate)
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