Molecule

ID:48477

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-15(9-10-3-6-18-7-4-10)12-8-11(13(16)17)2-5-14-12/h2,5,8,10H,3-4,6-7,9H2,1H3,(H,16,17)
InChIKey
JOHJEJFVVLVZAI-UHFFFAOYSA-N
Canonic Smiles
CN(c1nccc(c1)C(=O)O)CC1CCOCC1
Isomeric Smiles
c1(N(CC2CCOCC2)C)cc(C(=O)O)ccn1
Calculated Properties
JChem
Acid pKa
0.8907134
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.16279314
LogD (pH = 7.4)
-0.5341461
Log P
-0.15513675
Molar Refractivity
69.1929
Polarizability
25.781425
Polar Surface Area
62.66
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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