Chemical : (1E)-N-(Prop-1-en-1-yl)-1-(pyridin-3-yl)ethan-1-imine
Casrn : 87870-24-4 |
MolName : (1E)-N-(Prop-1-en-1-yl)-1-(pyridin-3-yl)ethan-1-imine |
MolecularFormula : C10H12N2 |
Smiles : CC=C/N=C(\C)/c1cccnc1 |
InChI : InChI=1S/C10H12N2/c1-3-6-12-9(2)10-5-4-7-11-8-10/h3-8H,1-2H3 |
InChIK : PQSCSIUOZIFCLW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 474db1856f8f2460 |
TotalMolweight : 160.219 |
Molweight : 160.219 |
MonoisotopicMass : 160.100048 |
CLogP : 1.2706 |
CLogS : -2.355 |
H Acceptors : 2 |
TotalSurfaceArea : 146.01 |
Relative PSA : 0.15396 |
PolarSurfaceArea : 25.25 |
Druglikeness : -2.0075 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.42412 |
Molecular Complexity : 0.59725 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |