Chemical : (2-Amino-4-chlorophenyl)acetic acid
Casrn : 177985-31-8 |
MolName : (2-Amino-4-chlorophenyl)acetic acid |
MolecularFormula : C8H8NO2Cl |
Smiles : Nc1c(CC(O)=O)ccc(Cl)c1 |
InChI : InChI=1S/C8H8ClNO2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3,10H2,(H,11,12) |
InChIK : ZQCSZENEUSNHTF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 800dfb2bae80142c |
TotalMolweight : 185.61 |
Molweight : 185.61 |
MonoisotopicMass : 185.024356 |
CLogP : 1.0715 |
CLogS : -2.406 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 135.06 |
Relative PSA : 0.3066 |
PolarSurfaceArea : 63.32 |
Druglikeness : -1.2925 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.5279 |
Molecular Complexity : 0.64864 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |