Chemical : (1R,3S,4R,6S)-4,6-Diaminocyclohexane-1,2,3-triol--hydrogen bromide (1/2)
Casrn : 84107-26-6 |
MolName : (1R,3S,4R,6S)-4,6-Diaminocyclohexane-1,2,3-triol--hydrogen bromide (1/2) |
MolecularFormula : HBr.HBr.C6H14N2O3 |
Smiles : N[C@H](C[C@@H]([C@H](C1O)O)N)[C@@H]1O.Br.Br |
InChI : InChI=1S/C6H14N2O3.2BrH/c7-2-1-3(8)5(10)6(11)4(2)9;;/h2-6,9-11H,1,7-8H2;2*1H/t2-,3-,4-,5+,6?;;/m1../s1 |
InChIK : FQPOWLZRZNUTOR-LIDRGBDMSA-N |
CanonicalSyTyLFy : e7f56688e8435aac |
TotalMolweight : 324.012 |
Molweight : 162.188 |
MonoisotopicMass : 162.100443 |
CLogP : -3.0041 |
CLogS : -0.307 |
H Acceptors : 5 |
H Donors : 5 |
TotalSurfaceArea : 112.35 |
Relative PSA : 0.62163 |
PolarSurfaceArea : 112.73 |
Druglikeness : 1.2079 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.22153 |
Molecular Complexity : 0.77836 |
Fragments : 3 |
Non HAtoms : 11 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 11 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
2 Click to Load Molecule - (1R,3S,4R,6S)-4,6-Diaminocyclohexane-1,2,3-triol--hydrogen bromide (1/2)
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