Chemical : (2-Chloro-5-propanoylphenyl)acetic acid
Casrn : 103918-72-5 |
MolName : (2-Chloro-5-propanoylphenyl)acetic acid |
MolecularFormula : C11H11O3Cl |
Smiles : CCC(c(cc1)cc(CC(O)=O)c1Cl)=O |
InChI : InChI=1S/C11H11ClO3/c1-2-10(13)7-3-4-9(12)8(5-7)6-11(14)15/h3-5H,2,6H2,1H3,(H,14,15) |
InChIK : UXSZJOXFTSODNR-UHFFFAOYSA-N |
CanonicalSyTyLFy : d82cc4b12c9ad585 |
TotalMolweight : 226.658 |
Molweight : 226.658 |
MonoisotopicMass : 226.039672 |
CLogP : 2.0744 |
CLogS : -3.284 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 170.31 |
Relative PSA : 0.23005 |
PolarSurfaceArea : 54.37 |
Druglikeness : -0.40477 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.55904 |
Molecular Complexity : 0.6766 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |