Chemical : (2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,2-dimethylpropan-1-amine--hydrogen chloride (1/1)
Casrn : 61733-92-4 |
MolName : (2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,2-dimethylpropan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : HCl.C18H22N2OS |
Smiles : C[C@H](CNC)CN1c(cc(cc2)OC)c2Sc2c1cccc2.Cl |
InChI : InChI=1S/C18H22N2OS.ClH/c1-13(11-19-2)12-20-15-6-4-5-7-17(15)22-18-9-8-14(21-3)10-16(18)20;/h4-10,13,19H,11-12H2,1-3H3;1H/t13-;/m1./s1 |
InChIK : QQSHLCFVEORDPG-BTQNPOSSSA-N |
CanonicalSyTyLFy : 3327c3a39a156ebb |
TotalMolweight : 350.913 |
Molweight : 314.452 |
MonoisotopicMass : 314.145283 |
CLogP : 3.8827 |
CLogS : -4.605 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 245.57 |
Relative PSA : 0.17307 |
PolarSurfaceArea : 49.8 |
Druglikeness : 3.4425 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.39546 |
Molecular Complexity : 0.83059 |
Fragments : 2 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
2 Click to Load Molecule - (2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,2-dimethylpropan-1-amine--hydrogen chloride (1/1)
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