Chemical : 1,3-Pyrimidinedipropionic acid, hexahydro-5-(p-hydroxybenzylidene)-2,4,6-trioxo-, dipotassium salt
Casrn : 78472-85-2 |
MolName : 1,3-Pyrimidinedipropionic acid, hexahydro-5-(p-hydroxybenzylidene)-2,4,6-trioxo-, dipotassium salt |
MolecularFormula : K.K.C17H14N2O8 |
Smiles : [O-]C(CCN(C(C(C(N1CCC([O-])=O)=O)=Cc(cc2)ccc2O)=O)C1=O)=O.[K+].[K+] |
InChI : InChI=1S/C17H16N2O8.2K/c20-11-3-1-10(2-4-11)9-12-15(25)18(7-5-13(21)22)17(27)19(16(12)26)8-6-14(23)24;;/h1-4,9,20H,5-8H2,(H,21,22)(H,23,24);;/q;2*+1/p-2 |
InChIK : GXVXANKSUXZENU-UHFFFAOYSA-L |
CanonicalSyTyLFy : 6033cee1bcc04fa |
TotalMolweight : 452.5 |
Molweight : 374.304 |
MonoisotopicMass : 374.075018 |
CLogP : -4.4158 |
CLogS : -1.474 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 270.27 |
Relative PSA : 0.42165 |
PolarSurfaceArea : 158.18 |
Druglikeness : 4.5567 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.48148 |
Molecula Flexibility : 0.49002 |
Molecular Complexity : 0.808 |
Fragments : 3 |
Non HAtoms : 27 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 10 |
Amides : 2 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
2 Click to Load Molecule - 1,3-Pyrimidinedipropionic acid, hexahydro-5-(p-hydroxybenzylidene)-2,4,6-trioxo-, dipotassium salt
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