Molecule

ID:31069

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c13-11(14)9-2-1-3-10(8-9)12-4-6-15-7-5-12/h1-3,8H,4-7H2,(H,13,14)
InChIKey
VSKFQESEPGOWBS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)N1CCOCC1
Isomeric Smiles
N1(c2cc(C(=O)O)ccc2)CCOCC1
Calculated Properties
JChem
Acid pKa
4.7544923
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.703756
LogD (pH = 7.4)
-1.0728484
Log P
1.5203722
Molar Refractivity
56.8173
Polarizability
21.146235
Polar Surface Area
49.77
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
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Molecule Details
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References
Bioactivity
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