| CAS Number | 1217715-92-8 |
| Catalog Number | AG01BFCD |
| Chemical Name | 2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetic acid |
| IUPAC Name | 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid |
| InChI | InChI=1S/C11H10N2O4/c14-9(15)5-8-11(17)12-7-4-2-1-3-6(7)10(16)13-8/h1-4,8H,5H2,(H,12,17)(H,13,16)(H,14,15)/t8-/m0/s1 |
| InChI Key | PZADUWCGARVTQN-QMMMGPOBSA-N |
| MDL Number | MFCD10007533 |
| Molecular Formula | C11H10N2O4 |
| Molecular Weight | 234.2081 |
| SMILES | OC(C[C@H]1C(=O)NC2=C(C=CC=C2)C(=O)N1)=O |
| Synonyms | 2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetic acid,
1217715-92-8,
SCHEMBL17444761,
ZINC11764459,
AKOS004938906,
|
| Complexity | 355 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.211g/mol |
| Monoisotopic Mass | 234.064g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 95.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.3 |
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