Basic information
- CAS
371948-03-7- Standard SMILES
O=[N+]([O-])c1cc(NCCO)c(N2CCCCCC2)c2nonc12- InChIKey
XIHTXJYAPZPOON-UHFFFAOYSA-N- Molecular formula
- C14H19N5O4
- Average molar mass
- 321.33 g/mol
- Monoisotopic mass
- 321.1437041
Names & identifiers
- Preferred name
- 2-[[4-(Azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
- IUPAC
- 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
Names & synonyms
2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol2-{[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethanolOprea1_755068371948-03-7MLS001216472CHEMBL1497954DTXSID401319785HMS2871N10STK529597AKOS005462598SMR0005442052-((4-(azepan-1-yl)-7-nitrobenzo[c][1,2,5]oxadiazol-5-yl)amino)ethanol
Show more names
2-{[4-(Azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethan-1-ol
Database identifiers
- CAS
371948-03-7- PubChem CID
- 3950396
- DTXSID
DTXSID401319785- ChEMBL
CHEMBL1497954
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 399
Experimental & physicochemical properties
Solubility42.3 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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