Chemical : Benzoic acid, 4,4'-(5-benzylidene-2,4,6-trioxohexahydropyrimidin-1,3-diyl)bis(2-nitro-, dipotassium salt
Casrn : 78506-80-6 |
MolName : Benzoic acid, 4,4'-(5-benzylidene-2,4,6-trioxohexahydropyrimidin-1,3-diyl)bis(2-nitro-, dipotassium salt |
MolecularFormula : K.K.C25H12N4O11 |
Smiles : [O-]C(c(ccc(N(C(C(C(N1c(cc2)cc([N+]([O-])=O)c2C([O-])=O)=O)=Cc2ccccc2)=O)C1=O)c1)c1[N+]([O-])=O)=O.[K+].[K+] |
InChI : InChI=1S/C25H14N4O11.2K/c30-21-18(10-13-4-2-1-3-5-13)22(31)27(15-7-9-17(24(34)35)20(12-15)29(39)40)25(36)26(21)14-6-8-16(23(32)33)19(11-14)28(37)38;;/h1-12H,(H,32,33)(H,34,35);;/q;2*+1/p-2 |
InChIK : YZSMLVDTTQOPKP-UHFFFAOYSA-L |
CanonicalSyTyLFy : 62651e7d7ca3e94b |
TotalMolweight : 622.583 |
Molweight : 544.387 |
MonoisotopicMass : 544.050261 |
CLogP : -3.1215 |
CLogS : -6.316 |
H Acceptors : 15 |
TotalSurfaceArea : 375.74 |
Relative PSA : 0.43035 |
PolarSurfaceArea : 229.59 |
Druglikeness : -1.8712 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nit |
Shape Index : 0.375 |
Molecula Flexibility : 0.41916 |
Molecular Complexity : 0.97491 |
Fragments : 3 |
Non HAtoms : 40 |
NonCHAtoms : 15 |
Electronegative Atoms : 15 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 4 |
Symmetricatoms : 17 |
Amides : 2 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
2 Click to Load Molecule - Benzoic acid, 4,4'-(5-benzylidene-2,4,6-trioxohexahydropyrimidin-1,3-diyl)bis(2-nitro-, dipotassium salt
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