Molecule

ID:60871

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅
Molecular Mass
215.25442
Exact Mass
215.11709544
Charge
0
InChI
InChI=1S/C11H13N5/c1-7-3-4-9(8(2)5-7)15-11-14-6-13-10(12)16-11/h3-6H,1-2H3,(H3,12,13,14,15,16)
InChIKey
NWQDRQLOBHQIGL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)Nc1ncnc(n1)N
Isomeric Smiles
n1c(ncnc1N)Nc1c(cc(cc1)C)C
Calculated Properties
JChem
Acid pKa
13.451055
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.8068378
LogD (pH = 7.4)
2.8505588
Log P
2.8511467
Molar Refractivity
65.6826
Polarizability
23.046917
Polar Surface Area
76.72
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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