Chemical : (1R,3R)-2,2-Dimethyl-3-(prop-1-en-1-yl)cyclopropane-1-carboxylic acid
Casrn : 249766-02-7 |
MolName : (1R,3R)-2,2-Dimethyl-3-(prop-1-en-1-yl)cyclopropane-1-carboxylic acid |
MolecularFormula : C9H14O2 |
Smiles : CC(C)([C@@H]1C=CC)[C@@H]1C(O)=O |
InChI : InChI=1S/C9H14O2/c1-4-5-6-7(8(10)11)9(6,2)3/h4-7H,1-3H3,(H,10,11)/t6-,7-/m0/s1 |
InChIK : TWVXKMAAHORTPL-BQBZGAKWSA-N |
CanonicalSyTyLFy : dd700873e9edc311 |
TotalMolweight : 154.208 |
Molweight : 154.208 |
MonoisotopicMass : 154.09938 |
CLogP : 1.5457 |
CLogS : -1.784 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 122.79 |
Relative PSA : 0.21288 |
PolarSurfaceArea : 37.3 |
Druglikeness : -4.2435 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.35686 |
Molecular Complexity : 0.74271 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
2 Click to Load Molecule - (1R,3R)-2,2-Dimethyl-3-(prop-1-en-1-yl)cyclopropane-1-carboxylic acid
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