Chemical : (2-Amino-3-chlorophenyl)(phenyl)methanone
Casrn : 5621-66-9 |
MolName : (2-Amino-3-chlorophenyl)(phenyl)methanone |
MolecularFormula : C13H10NOCl |
Smiles : Nc(c(C(c1ccccc1)=O)ccc1)c1Cl |
InChI : InChI=1S/C13H10ClNO/c14-11-8-4-7-10(12(11)15)13(16)9-5-2-1-3-6-9/h1-8H,15H2 |
InChIK : JCPSDGBPFXACKB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 46917fae68ec6b72 |
TotalMolweight : 231.681 |
Molweight : 231.681 |
MonoisotopicMass : 231.045091 |
CLogP : 2.7183 |
CLogS : -4.528 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 174.71 |
Relative PSA : 0.16204 |
PolarSurfaceArea : 43.09 |
Druglikeness : -0.77137 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.53053 |
Molecular Complexity : 0.70075 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |