4-{5-cyano-6-imino-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,11,16-pentaen-4-yl}benzoic acid

• ChemBase ID: 214160
• Molecular Formular: C22H15N3O4
• Molecular Mass: 385.3722
• Monoisotopic Mass: 385.10625598
• SMILES: c1(c(=N)n2c(cc1c1ccc(C(=O)O)cc1)c1c(cc3c(c1)OCO3)CC2)C#N
• Canonical SMILES: N#Cc1c(cc2n(c1=N)CCc1c2cc2OCOc2c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H15N3O4/c23-10-17-15(12-1-3-13(4-2-12)22(26)27)8-18-16-9-20-19(28-11-29-20)7-14(16)5-6-25(18)21(17)24/h1-4,7-9,24H,5-6,11H2,(H,26,27)
• InChIKey: WDQSOOXHCHJQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-cyano-6-imino-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaen-4-yl}benzoic acid
• IUPAC Traditional name: 4-{5-cyano-6-imino-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaen-4-yl}benzoic acid

Database IDs

• PubChem SID: 164270070
• PubChem CID: 4869560

CALCULATED PROPERTIES

• Acid pKa: 3.9976275
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.72178483
• LogD (pH = 7.4): -0.32658756
• Log P: 0.74606097
• Molar Refractivity: 117.2584 cm^3
• Polarizability: 39.288586 Å^3
• Polar Surface Area: 106.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds