Molecule

ID:118275

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-2-9(15-7-1)11-14-13-10(16-11)8-3-5-12-6-4-8/h1-2,7-8,12H,3-6H2
InChIKey
NDLJCHGJHUGGAS-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)c1nnc(o1)c1ccco1
Isomeric Smiles
c1(oc(nn1)C1CCNCC1)c1occc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.93539
LogD (pH = 7.4)
-2.0367846
Log P
0.26634505
Molar Refractivity
69.3484
Polarizability
22.544966
Polar Surface Area
64.09
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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