Molecule

ID:45829

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c12-9(7-3-4-7)11-5-1-2-8(6-11)10(13)14/h7-8H,1-6H2,(H,13,14)
InChIKey
GIEHYCZYCZPMNY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)C1CC1
Isomeric Smiles
N1(C(=O)C2CC2)CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.401591
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.70424813
LogD (pH = 7.4)
-2.4609058
Log P
0.42587814
Molar Refractivity
49.8864
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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