Chemical : (1-bromonaphthalen-2-yl)acetic acid
Casrn : 1-5-6270 |
MolName : (1-bromonaphthalen-2-yl)acetic acid |
MolecularFormula : C12H9O2Br |
Smiles : OC(Cc(ccc1ccccc11)c1Br)=O |
InChI : InChI=1S/C12H9BrO2/c13-12-9(7-11(14)15)6-5-8-3-1-2-4-10(8)12/h1-6H,7H2,(H,14,15) |
InChIK : JHNBOCFJSBZMDW-UHFFFAOYSA-N |
CanonicalSyTyLFy : dcc427aa6b88f9fc |
TotalMolweight : 265.105 |
Molweight : 265.105 |
MonoisotopicMass : 263.978591 |
CLogP : 3.0624 |
CLogS : -4.034 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 164.35 |
Relative PSA : 0.15905 |
PolarSurfaceArea : 37.3 |
Druglikeness : -3.5108 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.37532 |
Molecular Complexity : 0.70181 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |