Chemical : (1R,2S)-2-(Naphthalen-1-yl)cyclopropane-1-carbonitrile
Casrn : 88226-31-7 |
MolName : (1R,2S)-2-(Naphthalen-1-yl)cyclopropane-1-carbonitrile |
MolecularFormula : C14H11N |
Smiles : N#C[C@H](C1)[C@H]1c1cccc2ccccc12 |
InChI : InChI=1S/C14H11N/c15-9-11-8-14(11)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14H,8H2/t11-,14+/m0/s1 |
InChIK : CRVJETWKFPSKDA-SMDDNHRTSA-N |
CanonicalSyTyLFy : d27f2850512f9e4c |
TotalMolweight : 193.248 |
Molweight : 193.248 |
MonoisotopicMass : 193.089149 |
CLogP : 3.4797 |
CLogS : -4.487 |
H Acceptors : 1 |
TotalSurfaceArea : 154.83 |
Relative PSA : 0.08758 |
PolarSurfaceArea : 23.79 |
Druglikeness : -4.2481 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.22395 |
Molecular Complexity : 0.69426 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |