Chemical : (2-Amino-1,3-benzothiazol-6-yl)acetonitrile
Casrn : 352530-05-3 |
MolName : (2-Amino-1,3-benzothiazol-6-yl)acetonitrile |
MolecularFormula : C9H7N3S |
Smiles : Nc1nc(ccc(CC#N)c2)c2s1 |
InChI : InChI=1S/C9H7N3S/c10-4-3-6-1-2-7-8(5-6)13-9(11)12-7/h1-2,5H,3H2,(H2,11,12) |
InChIK : KAUYEYJEFMZZGK-UHFFFAOYSA-N |
CanonicalSyTyLFy : b636759971dd7312 |
TotalMolweight : 189.242 |
Molweight : 189.242 |
MonoisotopicMass : 189.036067 |
CLogP : 1.7898 |
CLogS : -3.31 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 146.55 |
Relative PSA : 0.41051 |
PolarSurfaceArea : 90.94 |
Druglikeness : -7.7801 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.27469 |
Molecular Complexity : 0.69203 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |