Chemical : PUBCHEM_54602391
Casrn : 6940-34-7 |
MolName : PUBCHEM_54602391 |
MolecularFormula : K.C15H14N2O5S |
Smiles : CCOc(cc1)ccc1/N=N/c1cc(S(O)(=O)=O)c(C=O)cc1.[K+] |
InChI : InChI=1S/C15H14N2O5S.K/c1-2-22-14-7-5-12(6-8-14)16-17-13-4-3-11(10-18)15(9-13)23(19,20)21;/h3-10H,2H2,1H3,(H,19,20,21);/q;+1 |
InChIK : NQYXCXFKNPVJLX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6ef2d543ded276d7 |
TotalMolweight : 373.449 |
Molweight : 334.351 |
MonoisotopicMass : 334.062343 |
CLogP : 1.9021 |
CLogS : -3.356 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 246.53 |
Relative PSA : 0.3559 |
PolarSurfaceArea : 113.77 |
Druglikeness : -12.678 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : azo |
Shape Index : 0.65217 |
Molecula Flexibility : 0.46903 |
Molecular Complexity : 0.75619 |
Fragments : 2 |
Non HAtoms : 23 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |