Molecule

ID:48240

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-2-18-13(17)9-3-4-12(11(14)7-9)15-6-5-10(16)8-15/h3-4,7,10,16H,2,5-6,8,14H2,1H3
InChIKey
YKAISKCQPUZFTQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)N)N1CCC(C1)O
Isomeric Smiles
N1(c2c(cc(C(=O)OCC)cc2)N)CC(CC1)O
Calculated Properties
JChem
Acid pKa
14.832549
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.87025315
LogD (pH = 7.4)
0.87074226
Log P
0.8707485
Molar Refractivity
70.8198
Polarizability
26.145285
Polar Surface Area
75.79
Rotatable Bonds
4
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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