Molecule

ID:43158

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c1-4-9(12)7-5-8(10(13)14-3)11(2)6-7/h5-6,9,12H,4H2,1-3H3
InChIKey
JCKCNACJDWWPBN-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cn(c(c1)C(=O)OC)C)O
Isomeric Smiles
c1(n(cc(c1)C(O)CC)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
14.320929
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3720317
LogD (pH = 7.4)
1.3720317
Log P
1.3720317
Molar Refractivity
53.375
Polarizability
20.3854
Polar Surface Area
51.46
Rotatable Bonds
4
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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