Molecule

ID:48489

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-13-5-7-14(8-6-13)10-9(11(15)16)3-2-4-12-10/h2-4H,5-8H2,1H3,(H,15,16)
InChIKey
IKHWOUUYKLSAGZ-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ncccc1C(=O)O
Isomeric Smiles
c1(c(C(=O)O)cccn1)N1CCN(CC1)C
Calculated Properties
JChem
Acid pKa
2.2161403
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8115432
LogD (pH = 7.4)
-1.8323003
Log P
-1.6896963
Molar Refractivity
61.9495
Polarizability
22.92196
Polar Surface Area
56.67
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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