Molecule

ID:34787

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c14-11(13(17)18)8-4-5-9-15-12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)(H,17,18)
InChIKey
KODLJWKGAKBGOB-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)CCCCNC(=O)c1ccccc1
Isomeric Smiles
C(=O)(c1ccccc1)NCCCCC(C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.9322987
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.300124
LogD (pH = 7.4)
-1.3030467
Log P
-1.3001407
Molar Refractivity
67.9238
Polarizability
26.263197
Polar Surface Area
92.42
Rotatable Bonds
7
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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