Chemical : (2-phenyl-1H-indol-3-yl) 4-nitrobenzoate
Casrn : 37914-50-4 |
MolName : (2-phenyl-1H-indol-3-yl) 4-nitrobenzoate |
MolecularFormula : C21H14N2O4 |
Smiles : [O-][N+](c(cc1)ccc1C(Oc1c(-c2ccccc2)[nH]c2c1cccc2)=O)=O |
InChI : InChI=1S/C21H14N2O4/c24-21(15-10-12-16(13-11-15)23(25)26)27-20-17-8-4-5-9-18(17)22-19(20)14-6-2-1-3-7-14/h1-13,22H |
InChIK : QFUDKDHSCXGQNZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2c24e325ee8e200a |
TotalMolweight : 358.352 |
Molweight : 358.352 |
MonoisotopicMass : 358.095358 |
CLogP : 3.9581 |
CLogS : -5.849 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 268.37 |
Relative PSA : 0.25133 |
PolarSurfaceArea : 87.91 |
Druglikeness : -5.0047 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.51852 |
Molecula Flexibility : 0.37175 |
Molecular Complexity : 0.84206 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 21 |
Sp3Atoms : 2 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |