Molecule

ID:13840

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13)
InChIKey
SQFWNYAZHOVSPA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(C)[nH]c(c1C)C(=O)O
Isomeric Smiles
c1(c(c([nH]c1C)C(=O)O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
3.480349
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1092145
LogD (pH = 7.4)
-2.479815
Log P
0.9013442
Molar Refractivity
48.5442
Polarizability
17.693464
Polar Surface Area
70.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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