Molecule

ID:132631

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₄
Molecular Mass
241.2438
Exact Mass
241.10625598
Charge
0
InChI
InChI=1S/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)
InChIKey
PYWLBQPICCQJFF-UHFFFAOYSA-N
Canonic Smiles
NCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CN)O
Calculated Properties
JChem
Acid pKa
10.016496
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.1549835
LogD (pH = 7.4)
-2.9158962
Log P
-1.5926437
Molar Refractivity
57.0695
Polarizability
22.836971
Polar Surface Area
104.89
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
No Data Available
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Molecule Details
References
Bioactivity
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