9-hydroxy-8-(morpholin-4-ylmethyl)-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one

• ChemBase ID: 198671
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c12c(c3c(oc1=O)cc(c(c3)O)CN1CCOCC1)CCCN2
• Canonical SMILES: Oc1cc2c(cc1CN1CCOCC1)oc(=O)c1c2CCCN1
• InChI: InChI=1S/C17H20N2O4/c20-14-9-13-12-2-1-3-18-16(12)17(21)23-15(13)8-11(14)10-19-4-6-22-7-5-19/h8-9,18,20H,1-7,10H2
• InChIKey: PFNNZLRUKNKKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-8-(morpholin-4-ylmethyl)-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one
• IUPAC Traditional name: 9-hydroxy-8-(morpholin-4-ylmethyl)-1H,2H,3H,4H-chromeno[3,4-b]pyridin-5-one

Database IDs

• PubChem SID: 164254581
• PubChem CID: 907813

CALCULATED PROPERTIES

• Acid pKa: 8.541812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30045873
• LogD (pH = 7.4): 0.88397783
• Log P: 0.8734684
• Molar Refractivity: 86.6976 cm^3
• Polarizability: 32.94639 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds