Molecule

ID:18984

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-4-6(3-7(9)10)5(2)11-8-4/h3H2,1-2H3,(H,9,10)
InChIKey
ZEONKMXUCHNYRN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)noc1C
Isomeric Smiles
c1(c(onc1C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8841584
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3199725
LogD (pH = 7.4)
-2.918038
Log P
0.306471
Molar Refractivity
38.5488
Polarizability
14.148935
Polar Surface Area
63.33
Rotatable Bonds
2
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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