2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID: 163093125
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C19H16N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPGHTKNUBRMECH-AWEZNQCLSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.545 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.564 |
| Compound Name | 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.122 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.970829015384616 |
| Inchi | InChI=1S/C19H16N4O3/c20-16-10-9-14(21-16)17-22-13-7-3-1-5-11(13)18(24)23(17)15-8-4-2-6-12(15)19(25)26/h1-8,14H,9-10H2,(H2,20,21)(H,25,26)/t14-/m0/s1 |
| Smiles | C1CC(=N[C@@H]1C2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4C(=O)O)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients