Molecule

ID:48503

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-15(9-10-4-7-18-8-5-10)12-11(13(16)17)3-2-6-14-12/h2-3,6,10H,4-5,7-9H2,1H3,(H,16,17)
InChIKey
VZRVSHKCMSVGPE-UHFFFAOYSA-N
Canonic Smiles
CN(c1ncccc1C(=O)O)CC1CCOCC1
Isomeric Smiles
c1(c(C(=O)O)cccn1)N(CC1CCOCC1)C
Calculated Properties
JChem
Acid pKa
2.4571183
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.13114506
LogD (pH = 7.4)
-0.9390342
Log P
-0.10799004
Molar Refractivity
69.1929
Polarizability
25.782318
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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