Chemical : (2-methylpropylidene)propanedioic acid
Casrn : 7-3-4361 |
MolName : (2-methylpropylidene)propanedioic acid |
MolecularFormula : C7H10O4 |
Smiles : CC(C)C=C(C(O)=O)C(O)=O |
InChI : InChI=1S/C7H10O4/c1-4(2)3-5(6(8)9)7(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11) |
InChIK : KWCYLWDZYDKTCX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1c1fde25660d756a |
TotalMolweight : 158.152 |
Molweight : 158.152 |
MonoisotopicMass : 158.05791 |
CLogP : 0.3603 |
CLogS : -0.8 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 123.43 |
Relative PSA : 0.42356 |
PolarSurfaceArea : 74.6 |
Druglikeness : -2.2641 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.54545 |
Molecula Flexibility : 0.54651 |
Molecular Complexity : 0.61821 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |