Molecule

ID:35388

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c1-4-14-7(3)10(6(2)12-14)9-5-8(11(15)16)13-17-9/h5H,4H2,1-3H3,(H,15,16)
InChIKey
SMXOIFNREBPGJC-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C)c1onc(c1)C(=O)O)C
Isomeric Smiles
c1(c2cc(no2)C(=O)O)c(nn(c1C)CC)C
Calculated Properties
JChem
Acid pKa
3.9344745
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.53887016
LogD (pH = 7.4)
-2.1476274
Log P
0.8131822
Molar Refractivity
72.7911
Polarizability
23.59032
Polar Surface Area
81.15
Rotatable Bonds
3
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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