Chemical : PUBCHEM_24183666
Casrn : 5433-00-1 |
MolName : PUBCHEM_24183666 |
MolecularFormula : K.C9H9NO4 |
Smiles : Cc(c(C(O)=O)c1)nc(C)c1C(O)=O.[K+] |
InChI : InChI=1S/C9H9NO4.K/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4;/h3H,1-2H3,(H,11,12)(H,13,14);/q;+1 |
InChIK : YCSPTCGQDGPOAJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 67a9f080fd0d3023 |
TotalMolweight : 234.271 |
Molweight : 195.173 |
MonoisotopicMass : 195.053159 |
CLogP : 0.4247 |
CLogS : -1.583 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 144.74 |
Relative PSA : 0.43699 |
PolarSurfaceArea : 87.49 |
Druglikeness : -1.5864 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.35254 |
Molecular Complexity : 0.73284 |
Fragments : 2 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 6 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |