Molecule

ID:30471

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-7(2)5-14-6-13-4-3-8(18-13)9(12(16)17)10(13)11(14)15/h3-4,7-10H,5-6H2,1-2H3,(H,16,17)
InChIKey
NBINFMFHODHQHK-UHFFFAOYSA-N
Canonic Smiles
CC(CN1CC23C(C1=O)C(C(O3)C=C2)C(=O)O)C
Isomeric Smiles
C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)CC(C)C
Calculated Properties
JChem
Acid pKa
4.2399373
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.88113236
LogD (pH = 7.4)
-2.6060574
Log P
0.3998322
Molar Refractivity
63.6957
Polarizability
24.738775
Polar Surface Area
66.84
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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