2,4-Diaminobenzoic acid
CNP0400011.0 · C7H8N2O2 · View on COCONUT ↗
Identifiers
| Name | 2,4-Diaminobenzoic acid |
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| IUPAC Name | 2,4-diaminobenzoic acid |
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| COCONUT ID | CNP0400011.0 |
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| CAS | 611-03-0 |
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| InChIKey | LDQMZKBIBRAZEA-UHFFFAOYSA-N |
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| InChI | InChI=1S/C7H8N2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,8-9H2,(H,10,11) |
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| SMILES | NC1=CC=C(C(=O)O)C(N)=C1 |
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Properties
| Molecular Formula | C7H8N2O2 |
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| Molecular Weight | 152.15 |
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| Exact Mass | 152.05858 |
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| Log P (ALogP) | 0.55 |
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| TPSA | 89.34 |
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| H-Bond Donors / Acceptors | 3 / 3 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.51 |
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| NP-likeness | -0.07 |
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Classification
| NP Pathway | Amino acids and Peptides |
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| NP Superclass | Small peptides |
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| NP Class | Aminoacids |
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| Chemical Superclass | Benzenoids |
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| Chemical Class | Benzene and substituted derivatives |
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| Chemical Subclass | Benzoic acids and derivatives |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
