Chemical : (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-5-yl)acetic acid
Casrn : 1202679-03-5 |
MolName : (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-5-yl)acetic acid |
MolecularFormula : C12H12N2O4 |
Smiles : CN(c(cccc1CC(O)=O)c1C(N1C)=O)C1=O |
InChI : InChI=1S/C12H12N2O4/c1-13-8-5-3-4-7(6-9(15)16)10(8)11(17)14(2)12(13)18/h3-5H,6H2,1-2H3,(H,15,16) |
InChIK : QLBBCDWXRLNZPD-UHFFFAOYSA-N |
CanonicalSyTyLFy : f83bb7975f498f0 |
TotalMolweight : 248.237 |
Molweight : 248.237 |
MonoisotopicMass : 248.079708 |
CLogP : 0.6064 |
CLogS : -2.095 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 178.24 |
Relative PSA : 0.33281 |
PolarSurfaceArea : 77.92 |
Druglikeness : 0.6522 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.34393 |
Molecular Complexity : 0.85628 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
2 Click to Load Molecule - (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-5-yl)acetic acid
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|