Chemical : (2-Amino-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
Casrn : 85301-38-8 |
MolName : (2-Amino-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid |
MolecularFormula : C6H7N3O3 |
Smiles : NC(N1)=NC=C(CC(O)=O)C1=O |
InChI : InChI=1S/C6H7N3O3/c7-6-8-2-3(1-4(10)11)5(12)9-6/h2H,1H2,(H,10,11)(H3,7,8,9,12) |
InChIK : NVRQNLJDHWJQLO-UHFFFAOYSA-N |
CanonicalSyTyLFy : f9b7e6f6bec3207c |
TotalMolweight : 169.14 |
Molweight : 169.14 |
MonoisotopicMass : 169.048742 |
CLogP : -1.9733 |
CLogS : -1.261 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 123.27 |
Relative PSA : 0.62805 |
PolarSurfaceArea : 104.78 |
Druglikeness : 3.2067 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.5776 |
Molecular Complexity : 0.67674 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 2 |
Amides : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |