Molecule

ID:14939

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅
Molecular Mass
189.21714
Exact Mass
189.10144538
Charge
0
InChI
InChI=1S/C9H11N5/c10-8-3-1-7(2-4-8)5-11-9-12-6-13-14-9/h1-4,6H,5,10H2,(H2,11,12,13,14)
InChIKey
HNOASONLPZZNMQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)CNc1ncn[nH]1
Isomeric Smiles
c1(CNc2ncn[nH]2)ccc(cc1)N
Calculated Properties
JChem
Acid pKa
8.465784
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.61920696
LogD (pH = 7.4)
0.6082831
Log P
0.6434855
Molar Refractivity
57.8996
Polarizability
19.964417
Polar Surface Area
79.62
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
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Molecule Details
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References
Bioactivity
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