17-phenyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaene-12-thiol

• ChemBase ID: 280291
• Molecular Formular: C18H13N3O2S
• Molecular Mass: 335.37972
• Monoisotopic Mass: 335.07284767
• SMILES: n12c(nnc2S)cc(c2c1cc1c(c2)OCCO1)c1ccccc1
• Canonical SMILES: Sc1nnc2n1c1cc3OCCOc3cc1c(c2)c1ccccc1
• InChI: InChI=1S/C18H13N3O2S/c24-18-20-19-17-9-12(11-4-2-1-3-5-11)13-8-15-16(23-7-6-22-15)10-14(13)21(17)18/h1-5,8-10H,6-7H2,(H,20,24)
• InChIKey: MZYWTEVBDPCCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-phenyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,12,14,16-hexaene-12-thiol
• IUPAC Traditional name: 17-phenyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,12,14,16-hexaene-12-thiol
• Synonyms: 5-Phenyl-8,9-dihydro-7,10-dioxa-2,3,11b-triaza-cyclopenta[a]anthracene-1-thiol

Database IDs

• MDL Number: MFCD09702310
• PubChem SID: 180665822
• PubChem CID: 16228951

CALCULATED PROPERTIES

• Acid pKa: 7.837447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7537215
• LogD (pH = 7.4): 2.6264913
• Log P: 2.7557907
• Molar Refractivity: 96.057 cm^3
• Polarizability: 38.255993 Å^3
• Polar Surface Area: 48.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.662

Product Information

• Purity: 95%