Chemical : (2-Nitroaniline-N-ethyldithio)-2-(pyridyl-5-thioureido-N'-(5-fluorescein))
Casrn : 101613-93-8 |
MolName : (2-Nitroaniline-N-ethyldithio)-2-(pyridyl-5-thioureido-N'-(5-fluorescein)) |
MolecularFormula : C34H25N5O7S3 |
Smiles : [O-][N+](c(cccc1)c1NCCSSc(cc1)ncc1NC(Nc1cc(C(OC23c(ccc(O)c4)c4Oc4c2ccc(O)c4)=O)c3cc1)=S)=O |
InChI : InChI=1S/C34H25N5O7S3/c40-21-7-10-25-29(16-21)45-30-17-22(41)8-11-26(30)34(25)24-9-5-19(15-23(24)32(42)46-34)37-33(47)38-20-6-12-31(36-18-20)49-48-14-13-35-27-3-1-2-4-28(27)39(43)44/h1-12,15-18,35,40-41H,13-14H2,(H2,37,38,47) |
InChIK : XMQFXPPYEQWBIO-UHFFFAOYSA-N |
CanonicalSyTyLFy : e69f907e59d29544 |
TotalMolweight : 711.798 |
Molweight : 711.798 |
MonoisotopicMass : 711.09161 |
CLogP : 5.6032 |
CLogS : -8.113 |
H Acceptors : 12 |
H Donors : 5 |
TotalSurfaceArea : 498.18 |
Relative PSA : 0.39743 |
PolarSurfaceArea : 253.48 |
Druglikeness : -4.8644 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : aromatic nitro; thio-amide/urea |
Shape Index : 0.53061 |
Molecula Flexibility : 0.44641 |
Molecular Complexity : 0.97066 |
Fragments : 1 |
Non HAtoms : 49 |
NonCHAtoms : 15 |
Electronegative Atoms : 15 |
Rotatable Bond : 9 |
Rings Closures : 7 |
Small Rings : 7 |
Aromatic Rings : 5 |
Aromatic Atoms : 30 |
Sp3Atoms : 11 |
Symmetricatoms : 7 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
2 Click to Load Molecule - (2-Nitroaniline-N-ethyldithio)-2-(pyridyl-5-thioureido-N'-(5-fluorescein))
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