Chemical : (1S)-1-Amino-3-methyl-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one--hydrogen chloride (1/1)
Casrn : 425663-71-4 |
MolName : (1S)-1-Amino-3-methyl-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one--hydrogen chloride (1/1) |
MolecularFormula : HCl.C11H14N2O |
Smiles : CN(CCc1c([C@@H]2N)cccc1)C2=O.Cl |
InChI : InChI=1S/C11H14N2O.ClH/c1-13-7-6-8-4-2-3-5-9(8)10(12)11(13)14;/h2-5,10H,6-7,12H2,1H3;1H/t10-;/m0./s1 |
InChIK : SZVBAHZVILUGKF-PPHPATTJSA-N |
CanonicalSyTyLFy : ed24ddba0d787f9c |
TotalMolweight : 226.706 |
Molweight : 190.245 |
MonoisotopicMass : 190.110613 |
CLogP : 0.4138 |
CLogS : -1.101 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 148.61 |
Relative PSA : 0.21439 |
PolarSurfaceArea : 46.33 |
Druglikeness : 3.5767 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.14703 |
Molecular Complexity : 0.71675 |
Fragments : 2 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
2 Click to Load Molecule - (1S)-1-Amino-3-methyl-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one--hydrogen chloride (1/1)
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