Chemical : (2-Benzylphenyl)acetic acid
Casrn : 36374-49-9 |
MolName : (2-Benzylphenyl)acetic acid |
MolecularFormula : C15H14O2 |
Smiles : OC(Cc1c(Cc2ccccc2)cccc1)=O |
InChI : InChI=1S/C15H14O2/c16-15(17)11-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17) |
InChIK : YSJHDWWFQVLNMR-UHFFFAOYSA-N |
CanonicalSyTyLFy : d45ee28da4479fba |
TotalMolweight : 226.274 |
Molweight : 226.274 |
MonoisotopicMass : 226.09938 |
CLogP : 2.9587 |
CLogS : -3.305 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 184.64 |
Relative PSA : 0.14157 |
PolarSurfaceArea : 37.3 |
Druglikeness : -1.7208 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.57104 |
Molecular Complexity : 0.64751 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |