Aerophobin 1

Base Information

• Chemical Name: Aerophobin 1
• CAS No.: 87075-24-9
• Molecular Formula: C₁₅H₁₆Br₂N₄O₄
• Molecular Weight: 476.124
• UNII: 8T9Z8LWD8J
• DSSTox Substance ID: DTXSID60434761
• Nikkaji Number: J1.254.190B
• Wikidata: Q27154923
• ChEMBL ID: CHEMBL564524
• Mol file: 87075-24-9.mol

Synonyms:(5r,6s)-7,9-bis(bromanyl)-n-(2-(1h-imidazol-5-yl)ethyl)-8-methoxy-6-oxidanyl-1-oxa-2-azaspiro(4.5)deca-2,7,9-triene-3-carboxamide;aerophobin-1

Chemical Property of Aerophobin 1

Chemical Property:

• PSA: 108.83000
• LogP: 1.31620
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 475.95178
• Heavy Atom Count: 25
• Complexity: 651

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C(C2(CC(=NO2)C(=O)NCCC3=CN=CN3)C=C1Br)O)Br
• Isomeric SMILES: COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCC3=CN=CN3)C=C1Br)O)Br

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