Molecule

ID:113111

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,11,12)(H,13,14)/b7-6+
InChIKey
DEWAGGNAHQGYBD-VOTSOKGWSA-N
Canonic Smiles
O=C(NC1CCCCC1)/C=C/C(=O)O
Isomeric Smiles
C(=O)(/C=C/C(=O)O)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
4.0865135
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.25606447
LogD (pH = 7.4)
-1.9351128
Log P
1.1750896
Molar Refractivity
52.3401
Polarizability
19.941439
Polar Surface Area
66.4
Rotatable Bonds
3
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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