Molecule

ID:18024

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-17-11-5-2-4-10(8-11)9-14-7-3-6-12(14)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16)
InChIKey
GAVWJLAMGCSUFS-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CN1CCCC1C(=O)O
Isomeric Smiles
N1(C(C(=O)O)CCC1)Cc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
1.4907368
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8773105
LogD (pH = 7.4)
-0.8799184
Log P
-0.8773595
Molar Refractivity
64.4348
Polarizability
25.204433
Polar Surface Area
49.77
Rotatable Bonds
4
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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