Molecule

ID:81973

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄NO₃
Molecular Mass
184.21236
Exact Mass
184.09736831
Charge
0
InChI
InChI=1S/C9H14NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h5H,1-4H3,(H,11,12)
InChIKey
QILCUDCYZVIAQH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=CC(N(C1(C)C)[O])(C)C
Isomeric Smiles
N1(C(C(=CC1(C)C)C(=O)O)(C)C)[O]
Calculated Properties
JChem
Acid pKa
4.527743
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.31973723
LogD (pH = 7.4)
-2.0911064
Log P
0.6953071
Molar Refractivity
47.7991
Polarizability
18.609072
Polar Surface Area
40.54
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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