Molecule

ID:122217

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-3-4-14-10-9(6-12-14)8(11(15)16)5-7(2)13-10/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKey
HPBUPBDPEMUQBS-UHFFFAOYSA-N
Canonic Smiles
CCCn1ncc2c1nc(C)cc2C(=O)O
Isomeric Smiles
c12c(n(nc2)CCC)nc(cc1C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5240355
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7315944
LogD (pH = 7.4)
-2.13036
Log P
1.2380568
Molar Refractivity
70.2051
Polarizability
22.641794
Polar Surface Area
68.01
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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