2-[(6E)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylidene]acetic acid

• ChemBase ID: 128559
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: C1Cc2ccccc2C(/C(=C/C(=O)O)/C1)O
• Canonical SMILES: OC(=O)/C=C/1\CCCc2c(C1O)cccc2
• InChI: InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/b10-8+
• InChIKey: UADPGHINQMWEAG-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6E)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylidene]acetic acid
• IUPAC Traditional name: [(6E)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid
• Synonyms: NCS-382

Database IDs

• CAS Number: 131733-92-1
• PubChem SID: 162222866
• PubChem CID: 23714994; 5875451
• MeSH Name: NCS-382
• Wikipedia Title: NCS-382

CALCULATED PROPERTIES

• Acid pKa: 4.647623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2521237
• LogD (pH = 7.4): -0.5253691
• Log P: 2.1606767
• Molar Refractivity: 61.1444 cm^3
• Polarizability: 23.297432 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true