Molecule

ID:45907

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-11(9-3-1-5-13-7-9)14-6-2-4-10(8-14)12(16)17/h1,3,5,7,10H,2,4,6,8H2,(H,16,17)
InChIKey
UBUKOZDYHYWYOU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)c1cccnc1
Isomeric Smiles
N1(C(=O)c2cnccc2)CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.120944
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4145474
LogD (pH = 7.4)
-2.9705124
Log P
-0.36320516
Molar Refractivity
61.0008
Polarizability
23.154373
Polar Surface Area
70.5
Rotatable Bonds
2
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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