Chemical : (2-Methylphenyl)methyl 2-methylprop-2-enoate
Casrn : 91990-22-6 |
MolName : (2-Methylphenyl)methyl 2-methylprop-2-enoate |
MolecularFormula : C12H14O2 |
Smiles : CC(C(OCc1c(C)cccc1)=O)=C |
InChI : InChI=1S/C12H14O2/c1-9(2)12(13)14-8-11-7-5-4-6-10(11)3/h4-7H,1,8H2,2-3H3 |
InChIK : ZYNKDLMBQIFFQS-UHFFFAOYSA-N |
CanonicalSyTyLFy : c472587558eba9ac |
TotalMolweight : 190.241 |
Molweight : 190.241 |
MonoisotopicMass : 190.09938 |
CLogP : 2.7661 |
CLogS : -2.587 |
H Acceptors : 2 |
TotalSurfaceArea : 162.04 |
Relative PSA : 0.14219 |
PolarSurfaceArea : 26.3 |
Druglikeness : -25.021 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.51865 |
Molecular Complexity : 0.53395 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |