Molecule

ID:31433

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-16-5-4-13-7-12-9-6-8(11(14)15)2-3-10(9)13/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKey
VBDUZPKRMANJER-UHFFFAOYSA-N
Canonic Smiles
COCCn1cnc2c1ccc(c2)C(=O)O
Isomeric Smiles
n1c2c(n(c1)CCOC)ccc(C(=O)O)c2
Calculated Properties
JChem
Acid pKa
2.325156
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.18518917
LogD (pH = 7.4)
-1.5133296
Log P
-0.0360387
Molar Refractivity
58.1649
Polarizability
23.113026
Polar Surface Area
64.35
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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