Molecule

ID:48443

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O
Molecular Mass
207.27218
Exact Mass
207.13716218
Charge
0
InChI
InChI=1S/C11H17N3O/c12-8-9-2-1-5-13-11(9)14-6-3-10(15)4-7-14/h1-2,5,10,15H,3-4,6-8,12H2
InChIKey
JEHJKUNJRZEDLD-UHFFFAOYSA-N
Canonic Smiles
NCc1cccnc1N1CCC(CC1)O
Isomeric Smiles
c1(N2CCC(CC2)O)c(CN)cccn1
Calculated Properties
JChem
Acid pKa
15.177715
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.962036
LogD (pH = 7.4)
-1.4458423
Log P
-0.09809719
Molar Refractivity
60.8409
Polarizability
23.029638
Polar Surface Area
62.38
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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