Chemical : (1R,2S)-2-(2-Methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid
Casrn : 53166-51-1 |
MolName : (1R,2S)-2-(2-Methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid |
MolecularFormula : C8H12O2 |
Smiles : CC(C)=C[C@H](C1)[C@@H]1C(O)=O |
InChI : InChI=1S/C8H12O2/c1-5(2)3-6-4-7(6)8(9)10/h3,6-7H,4H2,1-2H3,(H,9,10)/t6-,7+/m0/s1 |
InChIK : ZFSPXYLEBXSNOT-NKWVEPMBSA-N |
CanonicalSyTyLFy : 59a2ead3dff3b791 |
TotalMolweight : 140.181 |
Molweight : 140.181 |
MonoisotopicMass : 140.08373 |
CLogP : 1.5513 |
CLogS : -1.571 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 112.09 |
Relative PSA : 0.23321 |
PolarSurfaceArea : 37.3 |
Druglikeness : -1.1608 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.47019 |
Molecular Complexity : 0.65917 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
2 Click to Load Molecule - (1R,2S)-2-(2-Methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid
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