Molecule

ID:13397

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c1-11-3-4-12(16-11)9-13-5-2-7-15-8-6-14-10-15/h3-4,6,8,10,13H,2,5,7,9H2,1H3
InChIKey
BEMYUVZGJSRRKX-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)CNCCCn1cncc1
Isomeric Smiles
c1(CNCCCn2ccnc2)oc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.6264086
LogD (pH = 7.4)
-0.51297677
Log P
0.7582893
Molar Refractivity
63.6525
Polarizability
24.173868
Polar Surface Area
42.99
Rotatable Bonds
6
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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