2-{4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]morpholin-3-yl}acetic acid

• ChemBase ID: 480667
• Molecular Formular: C9H13N5O4
• Molecular Mass: 255.23062
• Monoisotopic Mass: 255.09675392
• SMILES: n1(nnnc1)CC(=O)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)Cn1cnnn1
• InChI: InChI=1S/C9H13N5O4/c15-8(4-13-6-10-11-12-13)14-1-2-18-5-7(14)3-9(16)17/h6-7H,1-5H2,(H,16,17)
• InChIKey: DNHKLVQDQLCFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[2-(1,2,3,4-tetrazol-1-yl)acetyl]morpholin-3-yl}acetic acid
• Synonyms: [4-(1H-tetrazol-1-ylacetyl)-3-morpholinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6978498
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.7735257
• LogD (pH = 7.4): -5.278975
• Log P: -1.9726328
• Molar Refractivity: 70.7635 cm^3
• Polarizability: 22.11771 Å^3
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.3
• LOG S: -1.26
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 4