IngredientID 1697
Back to Browse2-butenoic acid,4-nitrophenyl ester
C10H9NO4
Relationship Network
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Links: 13
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At a Glance
Curated fields selected for quick interpretation of this Ingredient record.
- Molecular Formula
- C10H9NO4
- Molecular Weight
- 207.1850
- PubChem CID
- 549513
- CAS
- 35665-90-8
- InChIKey
- DKEFLVTVKNEDSR-UHFFFAOYSA-N
Chemical Identity
Canonical identifiers and formula-level properties.
- Molecular Formula
- C10H9NO4
- Molecular Weight
- 207.1850
- PubChem CID
- 549513
- CAS
- 35665-90-8
- InChIKey
- DKEFLVTVKNEDSR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H9NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h2-7H,1H3
Structure Strings
Validated structure encodings used for molecule rendering and search.
- Canonical SMILES
- CC=CC(=O)Oc1ccc([N+](=O)[O-])cc1
- Isomeric SMILES
- CC=CC(=O)Oc1ccc([N+](=O)[O-])cc1
Computed Molecular Properties
RDKit-derived or curated molecular descriptors suitable for comparison.
- MolLogP
- 2.0763
- Polar Surface Area
- 69.4400
- H-bond Donors
- 0
- H-bond Acceptors
- 4
- Rotatable Bonds
- 3
- Drug-likeness
- 0.2500
- Oral Bioavailability Score
- 24.2438
Cross References
Trusted external identifiers associated with this record.
Cas
35665-90-8
Herb
HBIN005421
Tcmsp
MOL011654
Sym Map
SMIT12525
Pub Chem
549513
Tcmbank
TCMBANKIN009516
Etcm Ingredient
2-Butenoic acid,4-nitrophenyl ester
Itcmdb Generated
ITX-INGREDIENT-73481F1ACDAD