2-({8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}amino)-3-phenylpropanoic acid

• ChemBase ID: 199108
• Molecular Formular: C19H15N3O3
• Molecular Mass: 333.3407
• Monoisotopic Mass: 333.11134136
• SMILES: c12oc3c(c2ncnc1NC(C(=O)O)Cc1ccccc1)cccc3
• Canonical SMILES: OC(=O)C(Nc1ncnc2c1oc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C19H15N3O3/c23-19(24)14(10-12-6-2-1-3-7-12)22-18-17-16(20-11-21-18)13-8-4-5-9-15(13)25-17/h1-9,11,14H,10H2,(H,23,24)(H,20,21,22)
• InChIKey: AJRLFWZZRHSNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}amino)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164255018
• PubChem CID: 2952912

CALCULATED PROPERTIES

• Acid pKa: 4.5879006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4221575
• LogD (pH = 7.4): 0.64685845
• Log P: 3.3838966
• Molar Refractivity: 93.2239 cm^3
• Polarizability: 37.223385 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds