Molecule

ID:72114

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O₃
Molecular Mass
250.25386
Exact Mass
250.10659033
Charge
0
InChI
InChI=1S/C11H14N4O3/c1-3-7-6-8(14-15(7)2)11-13-12-9(18-11)4-5-10(16)17/h6H,3-5H2,1-2H3,(H,16,17)
InChIKey
DSBQNUCBMGLUGU-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(nn1C)c1nnc(o1)CCC(=O)O
Isomeric Smiles
c1(c2nnc(o2)CCC(=O)O)nn(c(c1)CC)C
Calculated Properties
JChem
Acid pKa
4.0604153
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.98846173
LogD (pH = 7.4)
-2.660263
Log P
0.46317738
Molar Refractivity
85.6243
Polarizability
24.044277
Polar Surface Area
94.04
Rotatable Bonds
5
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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