Chemical : (2-Amino-3-chloro-5-nitrophenyl)(2-chlorophenyl)methanone
Casrn : 90019-25-3 |
MolName : (2-Amino-3-chloro-5-nitrophenyl)(2-chlorophenyl)methanone |
MolecularFormula : C13H8N2O3Cl2 |
Smiles : Nc(c(C(c(cccc1)c1Cl)=O)cc([N+]([O-])=O)c1)c1Cl |
InChI : InChI=1S/C13H8Cl2N2O3/c14-10-4-2-1-3-8(10)13(18)9-5-7(17(19)20)6-11(15)12(9)16/h1-6H,16H2 |
InChIK : VEFJVUDSAALFSJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : eae0589c388210cd |
TotalMolweight : 311.124 |
Molweight : 311.124 |
MonoisotopicMass : 309.991197 |
CLogP : 2.4027 |
CLogS : -5.724 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 213.8 |
Relative PSA : 0.2747 |
PolarSurfaceArea : 88.91 |
Druglikeness : -5.9436 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : aromatic nitro |
Shape Index : 0.5 |
Molecula Flexibility : 0.53914 |
Molecular Complexity : 0.81145 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |