Chemical : (2E)-2-Acetamido-3-([1,1'-biphenyl]-4-yl)prop-2-enoic acid
Casrn : 599178-66-2 |
MolName : (2E)-2-Acetamido-3-([1,1'-biphenyl]-4-yl)prop-2-enoic acid |
MolecularFormula : C17H15NO3 |
Smiles : CC(N/C(/C(O)=O)=C/c(cc1)ccc1-c1ccccc1)=O |
InChI : InChI=1S/C17H15NO3/c1-12(19)18-16(17(20)21)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,19)(H,20,21) |
InChIK : QAIUEZSSLHVCGO-UHFFFAOYSA-N |
CanonicalSyTyLFy : b4d62a6c1e0950a5 |
TotalMolweight : 281.31 |
Molweight : 281.31 |
MonoisotopicMass : 281.105194 |
CLogP : 2.9768 |
CLogS : -4.29 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 223.3 |
Relative PSA : 0.22678 |
PolarSurfaceArea : 66.4 |
Druglikeness : -3.4755 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61905 |
Molecula Flexibility : 0.46188 |
Molecular Complexity : 0.65205 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 4 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |