Molecule

ID:3534

General Information
Structure
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
InChIKey
NMHMNPHRMNGLLB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)O
Isomeric Smiles
c1(ccc(O)cc1)CCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.28
LogD (pH = 5.5)
0.45
Log P
1.75
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.21
Polar Surface Area
57.53
Polarizability
16.92
Molar Refractivity
43.95
LOG S
-0.95
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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