Molecule

ID:25013

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₅
Molecular Mass
177.20644
Exact Mass
177.10144538
Charge
0
InChI
InChI=1S/C8H11N5/c1-5-6(4-10-13(5)2)7-3-8(9)12-11-7/h3-4H,1-2H3,(H3,9,11,12)
InChIKey
QBBDCDGFVCFUJV-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c(c1)c1cnn(c1C)C
Isomeric Smiles
c1(c2cc(n[nH]2)N)c(n(nc1)C)C
Calculated Properties
JChem
Acid pKa
14.851121
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.2328622
LogD (pH = 7.4)
0.23754916
Log P
0.23760925
Molar Refractivity
63.8261
Polarizability
19.540197
Polar Surface Area
72.52
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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