Molecule

ID:59126

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₃
Molecular Mass
185.2203
Exact Mass
185.10519335
Charge
0
InChI
InChI=1S/C9H15NO3/c1-2-7-5-3-4-6-10(7)8(11)9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKey
WOLBDXZFJZWYIC-UHFFFAOYSA-N
Canonic Smiles
CCC1CCCCN1C(=O)C(=O)O
Isomeric Smiles
C(=O)(N1C(CC)CCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.400452
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.99337965
LogD (pH = 7.4)
-2.2545354
Log P
1.1661215
Molar Refractivity
47.139
Polarizability
18.36294
Polar Surface Area
57.61
Rotatable Bonds
2
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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