Molecule
ID:35257
General Information
Molecular Formula
C₁₁H₁₇NO₃
Molecular Mass
211.25758
Exact Mass
211.12084341
Charge
0
InChI
InChI=1S/C11H17NO3/c1-8-7-10(11(13)14)9(2)12(8)5-4-6-15-3/h7H,4-6H2,1-3H3,(H,13,14)
InChIKey
RVAKZEVLRPWVPQ-UHFFFAOYSA-N
Canonic Smiles
COCCCn1c(C)cc(c1C)C(=O)O
Isomeric Smiles
c1(c(n(c(c1)C)CCCOC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.391197
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7494936
LogD (pH = 7.4)
-2.058628
Log P
1.3464957
Molar Refractivity
59.178
Polarizability
21.898825
Polar Surface Area
51.46
Rotatable Bonds
5
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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