Molecule

ID:53235

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅O
Molecular Mass
231.25382
Exact Mass
231.11201006
Charge
0
InChI
InChI=1S/C11H13N5O/c1-3-12-4-2-8(1)10-15-16-11(17-10)9-7-13-5-6-14-9/h5-8,12H,1-4H2
InChIKey
NXGUSEWCMYUIES-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)c1nnc(o1)c1nccnc1
Isomeric Smiles
c1cnc(cn1)c1nnc(o1)C1CCNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-4.0451536
LogD (pH = 7.4)
-3.1467466
Log P
-0.8433961
Molar Refractivity
72.2717
Polarizability
23.885399
Polar Surface Area
76.73
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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