Chemical : 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-, monopotassium salt
Casrn : 65717-13-7 |
MolName : 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-, monopotassium salt |
MolecularFormula : K.C5H2N3O6 |
Smiles : [O-]C(C(NC(NC1=O)=O)=C1[N+]([O-])=O)=O.[K+] |
InChI : InChI=1S/C5H3N3O6.K/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3;/h(H,10,11)(H2,6,7,9,12);/q;+1/p-1 |
InChIK : VLUWZLLGDFXCTJ-UHFFFAOYSA-M |
CanonicalSyTyLFy : be79b3799943012d |
TotalMolweight : 239.184 |
Molweight : 200.086 |
MonoisotopicMass : 199.994362 |
CLogP : -4.8293 |
CLogS : -1.341 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 130.29 |
Relative PSA : 0.81925 |
PolarSurfaceArea : 144.15 |
Druglikeness : -2.3615 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.46261 |
Molecular Complexity : 0.74957 |
Fragments : 2 |
Non HAtoms : 14 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 2 |
Amides : 2 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
2 Click to Load Molecule - 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-, monopotassium salt
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