Chemical : (1-oxo-2,3,4,9-tetrahydro-1h-carbazol-3-yl)acetonitrile
Casrn : 40496-49-9 |
MolName : (1-oxo-2,3,4,9-tetrahydro-1h-carbazol-3-yl)acetonitrile |
MolecularFormula : C14H12N2O |
Smiles : N#CCC(Cc1c2[nH]c3c1cccc3)CC2=O |
InChI : InChI=1S/C14H12N2O/c15-6-5-9-7-11-10-3-1-2-4-12(10)16-14(11)13(17)8-9/h1-4,9,16H,5,7-8H2/t9-/m1/s1 |
InChIK : MQUZKNZMUMRHBL-SECBINFHSA-N |
CanonicalSyTyLFy : c4b47da38da53c3d |
TotalMolweight : 224.262 |
Molweight : 224.262 |
MonoisotopicMass : 224.094963 |
CLogP : 2.3283 |
CLogS : -4.016 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 177.17 |
Relative PSA : 0.2291 |
PolarSurfaceArea : 56.65 |
Druglikeness : -5.876 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.17717 |
Molecular Complexity : 0.8267 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |