Chemical : (2E)-3-[3-Hydroxy(1,2,3-~13~C_3_)phenyl]prop-2-enoic acid
Casrn : 1262776-19-1 |
MolName : (2E)-3-[3-Hydroxy(1,2,3-~13~C_3_)phenyl]prop-2-enoic acid |
MolecularFormula : C9H8O3 |
Smiles : OC(/C=C/[13c]1[13cH][13c](O)ccc1)=O |
InChI : InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/i6+1,7+1,8+1 |
InChIK : KKSDGJDHHZEWEP-TTXLGWKISA-N |
CanonicalSyTyLFy : c5e999bb52e3e001 |
TotalMolweight : 167.137 |
Molweight : 167.137 |
MonoisotopicMass : 167.05741 |
CLogP : 1.1282 |
CLogS : -1.703 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 130.21 |
Relative PSA : 0.30136 |
PolarSurfaceArea : 57.53 |
Druglikeness : 0.1675 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.44704 |
Molecular Complexity : 0.60182 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
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 |
|---|---|---|---|---|---|---|
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |