Chemical : (2-Anilinophenyl)methanol
Casrn : 53044-24-9 |
MolName : (2-Anilinophenyl)methanol |
MolecularFormula : C13H13NO |
Smiles : OCc(cccc1)c1Nc1ccccc1 |
InChI : InChI=1S/C13H13NO/c15-10-11-6-4-5-9-13(11)14-12-7-2-1-3-8-12/h1-9,14-15H,10H2 |
InChIK : ULYQVUSFLDDMAB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3faed6ab96e06b65 |
TotalMolweight : 199.252 |
Molweight : 199.252 |
MonoisotopicMass : 199.099714 |
CLogP : 2.5927 |
CLogS : -3.078 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 164.59 |
Relative PSA : 0.14922 |
PolarSurfaceArea : 32.26 |
Druglikeness : -1.0666 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.49397 |
Molecular Complexity : 0.60693 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |