Molecule

ID:42810

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-3-8(11)6-4-7(10-5-6)9(12)13-2/h4-5,10H,3H2,1-2H3
InChIKey
GMDIDIYLWBUNEW-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1c[nH]c(c1)C(=O)OC
Isomeric Smiles
c1(cc([nH]c1)C(=O)OC)C(=O)CC
Calculated Properties
JChem
Acid pKa
9.49557
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2347492
LogD (pH = 7.4)
1.2314498
Log P
1.2347914
Molar Refractivity
47.7493
Polarizability
18.081778
Polar Surface Area
59.16
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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