Chemical : (2E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoic acid--N-ethyl-N-(propan-2-yl)propan-2-amine (1/1)
Casrn : 1194607-27-6 |
MolName : (2E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoic acid--N-ethyl-N-(propan-2-yl)propan-2-amine (1/1) |
MolecularFormula : C10H10O4.C8H19N |
Smiles : CCN(C(C)C)C(C)C.COc(cc(/C=C/C(O)=O)cc1)c1O |
InChI : InChI=1S/C10H10O4.C8H19N/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-6-9(7(2)3)8(4)5/h2-6,11H,1H3,(H,12,13);7-8H,6H2,1-5H3 |
InChIK : NASCFFQCKVFULR-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2741f6f67f899e0b |
TotalMolweight : 323.431 |
Molweight : 194.185 |
MonoisotopicMass : 194.05791 |
CLogP : 1.0582 |
CLogS : -1.721 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 152.47 |
Relative PSA : 0.32295 |
PolarSurfaceArea : 66.76 |
Druglikeness : 0.27506 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.37504 |
Molecular Complexity : 0.59188 |
Fragments : 2 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
2 Click to Load Molecule - (2E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoic acid--N-ethyl-N-(propan-2-yl)propan-2-amine (1/1)
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