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COCONUT Compound

86-87-3

CNP0080099.0 · C12H10O2 · View on COCONUT ↗

2D Structure

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Identifiers

Name86-87-3
IUPAC Name2-(1-naphthyl)acetic acid
COCONUT IDCNP0080099.0
CAS26445-01-2, 86-87-3
InChIKeyPRPINYUDVPFIRX-UHFFFAOYSA-N
InChIInChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)
SMILESO=C(O)CC1=CC=CC2=CC=CC=C12

Properties

Molecular FormulaC12H10O2
Molecular Weight186.21
Exact Mass186.06808
Log P (ALogP)2.47
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.78
NP-likeness-0.41

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassNaphthalenes
Chemical SubclassNaphthalenes

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (8)

  1. 10.1007/BF00272542
  2. 10.1007/BF02441012
  3. 10.1007/S00299-015-1815-8
  4. 10.1007/S002990100364
  5. 10.1007/S002999900170
  6. 10.1007/S11240-014-0620-3
  7. 10.1016/J.ACA.2008.01.045
  8. 10.1021/NP040219H

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.