2-(quinazolin-3-ium-4-ylamino)butanedioic acid
Formula:C12H12N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(quinazolin-3-ium-4-ylamino)butanedioic acid is a drug-like molecule.
| MolName | 2-(quinazolin-3-ium-4-ylamino)butanedioic acid |
| MolecularFormula | C12H12N3O4 |
| Smiles | OC(CC(C(O)=O)Nc1[nH+]cnc2ccccc12)=O |
| InChI | InChI=1S/C12H11N3O4/c16-10(17)5-9(12(18)19)15-11-7-3-1-2-4-8(7)13-6-14-11/h1-4,6,9H,5H2,(H,16,17)(H,18,19)(H,13,14,15)/p+1/t9-/m0/s1 |
| InChIK | YZZVXFISNQRUSO-VIFPVBQESA-O |
| TotalMolweight | 262.244 |
| Molweight | 262.244 |
| MonoisotopicMass | 262.082782 |
| CLogP | -1.8987 |
| CLogS | -2.596 |
| H Acceptors | 7 |
| H Donors | 4 |
| TotalSurfaceArea | 180.33 |
| Relative PSA | 0.4143 |
| PolarSurfaceArea | 113.66 |
| Druglikeness | -0.83064 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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