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 |
|---|---|---|---|---|---|---|
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |