| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 8 | No |
Popular Name: 3-Nitropropionic acid 3-Nitropropionic acid
Find On: PubMed — Wikipedia — Google
CAS Number: 504-88-1
3-nitro-1-propionate; 3-nitropropanoate; 3-nitropropionate; 504-88-1; CPD-8147
3-nitropropanoic acid; 3-nitropropionic acid; Bovinocidin
bovinocidin (3-nitropropionic acid)
CHEBI:39918; CHEBI:1611; CHEBI:11864; CHEBI:20145; CHEBI:22852; CHEBI:28336; CHEBI:10434
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.39 | 3.26 | -35.88 | 0 | 5 | -1 | 86 | 118.068 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 68-70° | Oakwood Chemical |
| Therapy | antineoplastic | SMDC MicroSource |
| Patent Database Links | US2003082830 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACEA-2-F | Isocitrate Lyase (cluster #2 Of 2), Fungal | Fungi | 9000 | 0.88 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACEA_CANAX | Q9P8Q7 | Isocitrate Lyase, Canax | 9000 | 0.88 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.