Molecule

ID:18870

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-3-7-5(2)4-6(9(12)13)8(11)10-7/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
KELKJKSNDLVFCV-UHFFFAOYSA-N
Canonic Smiles
CCc1[nH]c(=O)c(cc1C)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(c(c1)C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1895714
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7564992
LogD (pH = 7.4)
-2.468482
Log P
0.57206136
Molar Refractivity
48.7447
Polarizability
17.864101
Polar Surface Area
66.4
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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