Molecule

ID:17859

General Information
Structure
Molecular Formula
C₁₀H₁₂N₄O₃
Molecular Mass
236.22728
Exact Mass
236.09094026
Charge
0
InChI
InChI=1S/C10H12N4O3/c1-5-7(3-4-8(15)16)9(17)14-10(11-5)12-6(2)13-14/h3-4H2,1-2H3,(H,15,16)(H,11,12,13)
InChIKey
LMFJKBXQEDYGOZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)[nH]c2n(c1=O)nc(n2)C
Isomeric Smiles
c12n(c(=O)c(c([nH]1)C)CCC(=O)O)nc(n2)C
Calculated Properties
JChem
Acid pKa
3.6277804
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.82121056
LogD (pH = 7.4)
-2.3230076
Log P
1.0485822
Molar Refractivity
61.889
Polarizability
21.791899
Polar Surface Area
97.11
Rotatable Bonds
3
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
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References
Bioactivity
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