Molecule

ID:31876

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₃
Molecular Mass
249.30556
Exact Mass
249.13649347
Charge
0
InChI
InChI=1S/C14H19NO3/c16-14(17)12-5-4-6-13(11-12)18-10-9-15-7-2-1-3-8-15/h4-6,11H,1-3,7-10H2,(H,16,17)
InChIKey
NYOVKCSFMUODAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)OCCN1CCCCC1
Isomeric Smiles
C(=O)(c1cc(OCCN2CCCCC2)ccc1)O
Calculated Properties
JChem
Acid pKa
3.630269
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3915003
LogD (pH = 7.4)
-0.3988272
Log P
-0.38854253
Molar Refractivity
69.9385
Polarizability
27.018202
Polar Surface Area
49.77
Rotatable Bonds
5
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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