Molecule

ID:66243

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c15-12(13(16)17)10-4-6-11(7-5-10)14-8-2-1-3-9-14/h4-7,13,16-17H,1-3,8-9H2
InChIKey
VTDOJGMTGWTWRW-UHFFFAOYSA-N
Canonic Smiles
OC(C(=O)c1ccc(cc1)N1CCCCC1)O
Isomeric Smiles
C(=O)(C(O)O)c1ccc(cc1)N1CCCCC1
Calculated Properties
JChem
Acid pKa
10.611671
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3772163
LogD (pH = 7.4)
1.3829719
Log P
1.3833156
Molar Refractivity
65.932
Polarizability
24.92577
Polar Surface Area
60.77
Rotatable Bonds
3
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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