Basic information
- CAS
300732-22-3- Standard SMILES
N#Cc1c(N)n(-c2ccc(C(=O)O)cc2)c2nc3ccccc3nc12- InChIKey
IYEGONGDMXONML-UHFFFAOYSA-N- Molecular formula
- C18H11N5O2
- Average molar mass
- 329.3 g/mol
- Monoisotopic mass
- 329.09127461
Names & identifiers
- Preferred name
- 4-(2-Amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid
- IUPAC
- 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid
Names & synonyms
4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acidMLS0007772964-(2-amino-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-1-yl)benzoic acidSMR0004136894-(2-Amino-3-cyano-pyrrolo[2,3-b]quinoxalin-1-yl)-benzoic acid4-(2-AMINO-3-CYANO-1H-PYRROLO(2,3-B)QUINOXALIN-1-YL)BENZOIC ACIDOprea1_309461Oprea1_656141300732-22-3cid_705209CHEMBL1380440BDBM52868
Show more names
DTXSID001331193STK700506AKOS001023478PD148515EU-0080460ST50566002AE-848/11783149SR-01000083696
Database identifiers
- CAS
300732-22-3- PubChem CID
- 705209
- DTXSID
DTXSID001331193- ChEMBL
CHEMBL1380440
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 567
Experimental & physicochemical properties
Solubility28.5 [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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