Molecule

ID:53253

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₃O₂
Molecular Mass
225.28746
Exact Mass
225.14772686
Charge
0
InChI
InChI=1S/C11H19N3O2/c1-5-14(8(2)3)7-9-6-10(11(15)16)13(4)12-9/h6,8H,5,7H2,1-4H3,(H,15,16)
InChIKey
QXXBSSUJZIPILG-UHFFFAOYSA-N
Canonic Smiles
CCN(C(C)C)Cc1nn(c(c1)C(=O)O)C
Isomeric Smiles
c1c(nn(c1C(=O)O)C)CN(CC)C(C)C
Calculated Properties
JChem
Acid pKa
2.9744802
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5972701
LogD (pH = 7.4)
-1.6689075
Log P
-1.5987861
Molar Refractivity
74.0316
Polarizability
23.822678
Polar Surface Area
58.36
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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