Chemical : (2,3,3,4,4,5,5,6,6-~2~H_9_)Piperidine-2-carboxylic acid
Casrn : 790612-94-1 |
MolName : (2,3,3,4,4,5,5,6,6-~2~H_9_)Piperidine-2-carboxylic acid |
MolecularFormula : C6H2NO2D9 |
Smiles : [2H]C1([2H])C([2H])([2H])C([2H])(C(O)=O)NC([2H])([2H])C1([2H])[2H] |
InChI : InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1/i1D2,2D2,3D2,4D2,5D |
InChIK : HXEACLLIILLPRG-TVPPZTGMSA-N |
CanonicalSyTyLFy : fa5d557e47672546 |
TotalMolweight : 138.214 |
Molweight : 138.214 |
MonoisotopicMass : 138.134554 |
CLogP : -2.2705 |
CLogS : -0.978 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 103.1 |
Relative PSA : 0.36469 |
PolarSurfaceArea : 49.33 |
Druglikeness : 0.83102 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.38889 |
Molecula Flexibility : 0.32427 |
Molecular Complexity : 0.88579 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 12 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |