4-(5-amino-6-benzyl-1,2-dihydropyrazin-2-ylidene)cyclohexa-2,5-dien-1-one

• ChemBase ID: 126664
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: c1ccc(cc1)Cc1c(nc/c(=C/2\C=CC(=O)C=C2)/[nH]1)N
• Canonical SMILES: O=C1C=C/C(=c\2/cnc(c([nH]2)Cc2ccccc2)N)/C=C1
• InChI: InChI=1S/C17H15N3O/c18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13/h1-9,11,20H,10,18H2
• InChIKey: XMGXGGJFFSGNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-6-benzyl-1,2-dihydropyrazin-2-ylidene)cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: coelenteramine
• Synonyms: Coelenteramine; 2-Amino-3-benzyl-5-(p-hydroxyphenyl)pyrazine; Coelenteramine

Database IDs

• PubChem SID: 162220994
• PubChem CID: 5378034
• Chemspider ID: 18979379
• Wikipedia Title: Coelenteramine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9376752
• LogD (pH = 7.4): -1.8120337
• Log P: 1.4759223
• Molar Refractivity: 97.2863 cm^3
• Polarizability: 31.24056 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true