Molecule

ID:45871

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₃
Molecular Mass
199.24688
Exact Mass
199.12084341
Charge
0
InChI
InChI=1S/C10H17NO3/c1-10(2,9(13)14)11-8(12)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
PNNLQYSUTUIWHE-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCC1)NC(C(=O)O)(C)C
Isomeric Smiles
C(=O)(NC(C(=O)O)(C)C)C1CCCC1
Calculated Properties
JChem
Acid pKa
4.121537
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.051383436
LogD (pH = 7.4)
-1.7434505
Log P
1.3418348
Molar Refractivity
51.2556
Polarizability
20.189966
Polar Surface Area
66.4
Rotatable Bonds
3
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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