Chemical : (2-Ethenylphenyl)acetic acid
Casrn : 81598-12-1 |
MolName : (2-Ethenylphenyl)acetic acid |
MolecularFormula : C10H10O2 |
Smiles : C=Cc1c(CC(O)=O)cccc1 |
InChI : InChI=1S/C10H10O2/c1-2-8-5-3-4-6-9(8)7-10(11)12/h2-6H,1,7H2,(H,11,12) |
InChIK : MMIOSYPJSGTWEM-UHFFFAOYSA-N |
CanonicalSyTyLFy : bdc949e4f9a975eb |
TotalMolweight : 162.187 |
Molweight : 162.187 |
MonoisotopicMass : 162.06808 |
CLogP : 1.8457 |
CLogS : -2.399 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 135.66 |
Relative PSA : 0.19269 |
PolarSurfaceArea : 37.3 |
Druglikeness : -4.4108 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.54109 |
Molecular Complexity : 0.62687 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |