Chemical : (2-Ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methanol--hydrogen chloride (1/1)
Casrn : 102207-00-1 |
MolName : (2-Ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methanol--hydrogen chloride (1/1) |
MolecularFormula : HCl.C14H18N2O |
Smiles : CCN(CC1)C(CO)c2c1c(cccc1)c1[nH]2.Cl |
InChI : InChI=1S/C14H18N2O.ClH/c1-2-16-8-7-11-10-5-3-4-6-12(10)15-14(11)13(16)9-17;/h3-6,13,15,17H,2,7-9H2,1H3;1H/t13-;/m0./s1 |
InChIK : LOAGRYDBXYNTIN-ZOWNYOTGSA-N |
CanonicalSyTyLFy : 17ca45a8a9b13884 |
TotalMolweight : 266.771 |
Molweight : 230.31 |
MonoisotopicMass : 230.141913 |
CLogP : 1.7856 |
CLogS : -1.892 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 180.38 |
Relative PSA : 0.16986 |
PolarSurfaceArea : 39.26 |
Druglikeness : 4.6879 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.21416 |
Molecular Complexity : 0.82973 |
Fragments : 2 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
2 Click to Load Molecule - (2-Ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methanol--hydrogen chloride (1/1)
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