Molecule

ID:30735

General Information
Structure
Molecular Formula
C₁₀H₁₇NO₃
Molecular Mass
199.24688
Exact Mass
199.12084341
Charge
0
InChI
InChI=1S/C10H17NO3/c1-8(12)11-10(7-9(13)14)5-3-2-4-6-10/h2-7H2,1H3,(H,11,12)(H,13,14)
InChIKey
FYNNGABVXCECAI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1(CCCCC1)NC(=O)C
Isomeric Smiles
C(C1(NC(=O)C)CCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.612587
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.30793196
LogD (pH = 7.4)
-2.0844142
Log P
0.63142306
Molar Refractivity
51.0504
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
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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