Chemical : Benzoic acid, 4,4'-(dihydro-5-((4-hydroxyphenyl)methylene)-2,4,6-trioxo-1,3(2H,4H)-pyrimidinediyl)bis(2-nitro-, dipotassium salt
Casrn : 78472-86-3 |
MolName : Benzoic acid, 4,4'-(dihydro-5-((4-hydroxyphenyl)methylene)-2,4,6-trioxo-1,3(2H,4H)-pyrimidinediyl)bis(2-nitro-, dipotassium salt |
MolecularFormula : K.K.C25H12N4O12 |
Smiles : [O-]C(c(ccc(N(C(/C(/C(N1c(cc2)cc([N+]([O-])=O)c2C(O)=O)=O)=C\c(cc2)ccc2[O-])=O)C1=O)c1)c1[N+]([O-])=O)=O.[K+].[K+] |
InChI : InChI=1S/C25H14N4O12.2K/c30-15-5-1-12(2-6-15)9-18-21(31)26(13-3-7-16(23(33)34)19(10-13)28(38)39)25(37)27(22(18)32)14-4-8-17(24(35)36)20(11-14)29(40)41;;/h1-11,30H,(H,33,34)(H,35,36);;/q;2*+1/p-2 |
InChIK : BWKVALOFAQHZQZ-UHFFFAOYSA-L |
CanonicalSyTyLFy : 4fe106a6f1ea6d1 |
TotalMolweight : 638.582 |
Molweight : 560.386 |
MonoisotopicMass : 560.045176 |
CLogP : -2.9692 |
CLogS : -6.02 |
H Acceptors : 16 |
H Donors : 1 |
TotalSurfaceArea : 382.09 |
Relative PSA : 0.45748 |
PolarSurfaceArea : 249.82 |
Druglikeness : -1.8989 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nit |
Shape Index : 0.36585 |
Molecula Flexibility : 0.40808 |
Molecular Complexity : 0.97615 |
Fragments : 3 |
Non HAtoms : 41 |
NonCHAtoms : 16 |
Electronegative Atoms : 16 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amides : 2 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
2 Click to Load Molecule - Benzoic acid, 4,4'-(dihydro-5-((4-hydroxyphenyl)methylene)-2,4,6-trioxo-1,3(2H,4H)-pyrimidinediyl)bis(2-nitro-, dipotassium salt
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