Chemical : (2-Amino-5-bromophenyl)(4-bromophenyl)methanone
Casrn : 60773-51-5 |
MolName : (2-Amino-5-bromophenyl)(4-bromophenyl)methanone |
MolecularFormula : C13H9NOBr2 |
Smiles : Nc(ccc(Br)c1)c1C(c(cc1)ccc1Br)=O |
InChI : InChI=1S/C13H9Br2NO/c14-9-3-1-8(2-4-9)13(17)11-7-10(15)5-6-12(11)16/h1-7H,16H2 |
InChIK : GHHWJKKPYZYCJB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 43138d1001b61c48 |
TotalMolweight : 355.028 |
Molweight : 355.028 |
MonoisotopicMass : 352.905086 |
CLogP : 3.5627 |
CLogS : -5.46 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 196.55 |
Relative PSA : 0.14403 |
PolarSurfaceArea : 43.09 |
Druglikeness : -2.6742 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.52861 |
Molecular Complexity : 0.70492 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |