Chemical : (1S,2S)-1-Amino-2-hydroxycyclohexane-1-carboxylic acid
Casrn : 226905-31-3 |
MolName : (1S,2S)-1-Amino-2-hydroxycyclohexane-1-carboxylic acid |
MolecularFormula : C7H13NO3 |
Smiles : N[C@@](CCCC1)([C@H]1O)C(O)=O |
InChI : InChI=1S/C7H13NO3/c8-7(6(10)11)4-2-1-3-5(7)9/h5,9H,1-4,8H2,(H,10,11)/t5-,7-/m0/s1 |
InChIK : HKGFWUMHFPBUDO-FSPLSTOPSA-N |
CanonicalSyTyLFy : 7aec865d7fa4808e |
TotalMolweight : 159.184 |
Molweight : 159.184 |
MonoisotopicMass : 159.089544 |
CLogP : -2.7551 |
CLogS : -1.012 |
H Acceptors : 4 |
H Donors : 3 |
TotalSurfaceArea : 116.92 |
Relative PSA : 0.46622 |
PolarSurfaceArea : 83.55 |
Druglikeness : -10.547 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.4919 |
Molecular Complexity : 0.80147 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |