Molecule

ID:40275

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2,(H,11,12)
InChIKey
QLIQIXIBZLTPGQ-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)OCCO)O
Calculated Properties
JChem
Acid pKa
4.3592634
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.3862349
LogD (pH = 7.4)
-2.136011
Log P
0.7830554
Molar Refractivity
46.0697
Polarizability
17.688047
Polar Surface Area
66.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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