Molecule

ID:45847

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c12-9(7-3-1-4-7)11-6-2-5-8(11)10(13)14/h7-8H,1-6H2,(H,13,14)
InChIKey
XGAPSKZLZNLCRP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)C1CCC1
Isomeric Smiles
N1(C(=O)C2CCC2)C(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.989999
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7819324
LogD (pH = 7.4)
-2.4276195
Log P
0.73716575
Molar Refractivity
49.6304
Polarizability
19.479185
Polar Surface Area
57.61
Rotatable Bonds
2
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
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References
Bioactivity
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