Molecule

ID:45908

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-11(10-2-1-5-13-8-10)14-6-3-9(4-7-14)12(16)17/h1-2,5,8-9H,3-4,6-7H2,(H,16,17)
InChIKey
QLIKYTOUENHOPC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)c1cccnc1
Isomeric Smiles
C(=O)(N1CCC(C(=O)O)CC1)c1cnccc1
Calculated Properties
JChem
Acid pKa
3.0881996
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6135296
LogD (pH = 7.4)
-3.1468728
Log P
-0.5499734
Molar Refractivity
61.1548
Polarizability
23.154379
Polar Surface Area
70.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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