Molecule

ID:121175

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₅
Molecular Mass
199.21196
Exact Mass
199.08579531
Charge
0
InChI
InChI=1S/C10H9N5/c11-10-13-9(14-15-10)8-5-6-3-1-2-4-7(6)12-8/h1-5,12H,(H3,11,13,14,15)
InChIKey
OEORTNQDYIEQMQ-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c(n1)c1cc2c([nH]1)cccc2
Isomeric Smiles
n1c(c2[nH]c3c(c2)cccc3)[nH]nc1N
Calculated Properties
JChem
Acid pKa
12.101418
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4842038
LogD (pH = 7.4)
1.4842939
Log P
1.4843036
Molar Refractivity
69.6315
Polarizability
22.872284
Polar Surface Area
83.38
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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