Molecule

ID:45906

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-11(9-4-3-6-13-8-9)14-7-2-1-5-10(14)12(16)17/h3-4,6,8,10H,1-2,5,7H2,(H,16,17)
InChIKey
JRQWUONIXFUCPM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1C(=O)c1cccnc1
Isomeric Smiles
N1(C(=O)c2cnccc2)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
3.1568713
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.497574
LogD (pH = 7.4)
-2.8088925
Log P
-0.0818716
Molar Refractivity
60.7448
Polarizability
23.15427
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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