Chemical : (1,1-Dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-3-yl)acetonitrile
Casrn : 52532-64-6 |
MolName : (1,1-Dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-3-yl)acetonitrile |
MolecularFormula : C9H7N3O2S |
Smiles : N#CCC(Nc1c2cccc1)=NS2(=O)=O |
InChI : InChI=1S/C9H7N3O2S/c10-6-5-9-11-7-3-1-2-4-8(7)15(13,14)12-9/h1-4H,5H2,(H,11,12) |
InChIK : OHPVFGBWDZTXBR-UHFFFAOYSA-N |
CanonicalSyTyLFy : dce57f3f65f8c8f5 |
TotalMolweight : 221.24 |
Molweight : 221.24 |
MonoisotopicMass : 221.025897 |
CLogP : 0.509 |
CLogS : -2.382 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 158.24 |
Relative PSA : 0.41146 |
PolarSurfaceArea : 90.7 |
Druglikeness : -5.6721 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.16556 |
Molecular Complexity : 0.77373 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
2 Click to Load Molecule - (1,1-Dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-3-yl)acetonitrile
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