Chemical : (2-Amino-5-chlorophenyl)(pyridin-3-yl)methanone
Casrn : 105192-41-4 |
MolName : (2-Amino-5-chlorophenyl)(pyridin-3-yl)methanone |
MolecularFormula : C12H9N2OCl |
Smiles : Nc(ccc(Cl)c1)c1C(c1cnccc1)=O |
InChI : InChI=1S/C12H9ClN2O/c13-9-3-4-11(14)10(6-9)12(16)8-2-1-5-15-7-8/h1-7H,14H2 |
InChIK : MQUCNIRUSYYNTP-UHFFFAOYSA-N |
CanonicalSyTyLFy : 94bf569370c7b39a |
TotalMolweight : 232.669 |
Molweight : 232.669 |
MonoisotopicMass : 232.04034 |
CLogP : 1.7174 |
CLogS : -3.733 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 173.47 |
Relative PSA : 0.22644 |
PolarSurfaceArea : 55.98 |
Druglikeness : -0.77137 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.53053 |
Molecular Complexity : 0.72768 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |