Chemical : (2-Aminoethyl)-10,12-tricosadiynamide
Casrn : 113377-11-0 |
MolName : (2-Aminoethyl)-10,12-tricosadiynamide |
MolecularFormula : C25H44N2O |
Smiles : CCCCCCCCCCC#CC#CCCCCCCCCC(NCCN)=O |
InChI : InChI=1S/C25H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)27-24-23-26/h2-10,15-24,26H2,1H3,(H,27,28) |
InChIK : PSRIBRPGEMXQGI-UHFFFAOYSA-N |
CanonicalSyTyLFy : bdc035d5d9319718 |
TotalMolweight : 388.637 |
Molweight : 388.637 |
MonoisotopicMass : 388.345363 |
CLogP : 7.5432 |
CLogS : -9.282 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 384.53 |
Relative PSA : 0.10342 |
PolarSurfaceArea : 55.12 |
Druglikeness : -27.654 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.96429 |
Molecula Flexibility : 0.46289 |
Molecular Complexity : 0.45984 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 19 |
Sp3Atoms : 21 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |