Molecule

ID:57340

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(15)16/h2,7-10H,1,3-6H2,(H,13,14)(H,15,16)
InChIKey
HAMXQRSEDGZKRF-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=O)C1C2CCC(C1C(=O)O)C2
Isomeric Smiles
C1(C2CC(C1C(=O)O)CC2)C(=O)NCC=C
Calculated Properties
JChem
Acid pKa
4.497504
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.115754575
LogD (pH = 7.4)
-1.8843783
Log P
0.92662793
Molar Refractivity
58.6614
Polarizability
22.88832
Polar Surface Area
66.4
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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