Molecule

ID:121537

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₃
Molecular Mass
199.24688
Exact Mass
199.12084341
Charge
0
InChI
InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)
InChIKey
QJGSJXLCJRXTRY-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CC1(CCCCC1)CC(=O)O
Isomeric Smiles
C1(CC(=O)N)(CC(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
4.630489
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.22738732
LogD (pH = 7.4)
-2.0044668
Log P
0.6961894
Molar Refractivity
50.9847
Polarizability
20.189966
Polar Surface Area
80.39
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
No Data Available
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Molecule Details
References
Bioactivity
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