Molecule
ID:35209
General Information
Molecular Formula
C₁₆H₁₉NO₃
Molecular Mass
273.32696
Exact Mass
273.13649347
Charge
0
InChI
InChI=1S/C16H19NO3/c1-12-14(16(18)19)11-15(13-7-4-3-5-8-13)17(12)9-6-10-20-2/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,19)
InChIKey
IBONQAQYDJEQAL-UHFFFAOYSA-N
Canonic Smiles
COCCCn1c(cc(c1C)C(=O)O)c1ccccc1
Isomeric Smiles
c1(c(n(c(c1)c1ccccc1)CCCOC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3802073
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6076726
LogD (pH = 7.4)
-0.6936729
Log P
2.714161
Molar Refractivity
79.042
Polarizability
31.046722
Polar Surface Area
51.46
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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