Molecule

ID:37778

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-8-6-9(2)14-11(8)12(16)15-5-3-4-10(7-15)13(17)18/h6,10,14H,3-5,7H2,1-2H3,(H,17,18)
InChIKey
LTUAQLZDZOZVEL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)c1[nH]c(cc1C)C
Isomeric Smiles
[nH]1c(c(cc1C)C)C(=O)N1CC(CCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.426832
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.10622304
LogD (pH = 7.4)
-1.6540664
Log P
1.2131243
Molar Refractivity
67.9849
Polarizability
25.283722
Polar Surface Area
73.4
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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