Molecule

ID:18740

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-8-3-2-4-14(7-8)11-12-5-9(6-13-11)10(15)16/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKey
ZBPJIQBIMIRUJU-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1ncc(cn1)C(=O)O
Isomeric Smiles
c1(N2CC(CCC2)C)ncc(C(=O)O)cn1
Calculated Properties
JChem
Acid pKa
3.9109552
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.10858792
LogD (pH = 7.4)
-1.5014497
Log P
1.7094872
Molar Refractivity
60.9667
Polarizability
22.368397
Polar Surface Area
66.32
Rotatable Bonds
2
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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