Chemical : (1R,2R,6S)-6-Amino-2-methylcyclohex-3-ene-1-carboxylic acid
Casrn : 791760-67-3 |
MolName : (1R,2R,6S)-6-Amino-2-methylcyclohex-3-ene-1-carboxylic acid |
MolecularFormula : C8H13NO2 |
Smiles : C[C@@H]([C@H]1C(O)=O)C=CC[C@@H]1N |
InChI : InChI=1S/C8H13NO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-3,5-7H,4,9H2,1H3,(H,10,11)/t5-,6+,7-/m1/s1 |
InChIK : PAYAQBDVXROTFJ-DSYKOEDSSA-N |
CanonicalSyTyLFy : f6473c11d9ef09b9 |
TotalMolweight : 155.196 |
Molweight : 155.196 |
MonoisotopicMass : 155.094629 |
CLogP : -1.9378 |
CLogS : -1.394 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 122.64 |
Relative PSA : 0.33765 |
PolarSurfaceArea : 63.32 |
Druglikeness : 0.45756 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.4747 |
Molecular Complexity : 0.75224 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |