Chemical : (2-Propyl-2,3-dihydro-1-benzofuran-2-yl)acetonitrile
Casrn : 37681-05-3 |
MolName : (2-Propyl-2,3-dihydro-1-benzofuran-2-yl)acetonitrile |
MolecularFormula : C13H15NO |
Smiles : CCCC(CC#N)(C1)Oc2c1cccc2 |
InChI : InChI=1S/C13H15NO/c1-2-7-13(8-9-14)10-11-5-3-4-6-12(11)15-13/h3-6H,2,7-8,10H2,1H3/t13-/m0/s1 |
InChIK : FNRMWLOKBURSJT-ZDUSSCGKSA-N |
CanonicalSyTyLFy : c0d18741e9dd511 |
TotalMolweight : 201.268 |
Molweight : 201.268 |
MonoisotopicMass : 201.115364 |
CLogP : 3.1169 |
CLogS : -3.428 |
H Acceptors : 2 |
TotalSurfaceArea : 169.18 |
Relative PSA : 0.13926 |
PolarSurfaceArea : 33.02 |
Druglikeness : -9.7039 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.39083 |
Molecular Complexity : 0.72942 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |