Molecule

ID:60879

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅O
Molecular Mass
217.22724
Exact Mass
217.09636
Charge
0
InChI
InChI=1S/C10H11N5O/c1-16-8-4-2-3-7(5-8)14-10-13-6-12-9(11)15-10/h2-6H,1H3,(H3,11,12,13,14,15)
InChIKey
HPACLZVFOIZIGQ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)Nc1ncnc(n1)N
Isomeric Smiles
n1c(ncnc1N)Nc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
12.400553
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.6231946
LogD (pH = 7.4)
1.6660529
Log P
1.6666327
Molar Refractivity
62.0634
Polarizability
22.058079
Polar Surface Area
85.95
Rotatable Bonds
3
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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