Molecule

ID:60862

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅
Molecular Mass
213.23854
Exact Mass
213.10144538
Charge
0
InChI
InChI=1S/C11H11N5/c12-10-13-7-14-11(15-10)16-6-5-8-3-1-2-4-9(8)16/h1-4,7H,5-6H2,(H2,12,13,14,15)
InChIKey
AVAFAFDOURGYKI-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc(n1)N1CCc2c1cccc2
Isomeric Smiles
c1(N2c3c(CC2)cccc3)nc(ncn1)N
Calculated Properties
JChem
Acid pKa
15.744712
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0794072
LogD (pH = 7.4)
2.087761
Log P
2.0878685
Molar Refractivity
63.8065
Polarizability
22.396646
Polar Surface Area
67.93
Rotatable Bonds
1
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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